Changeset 1738 for Tutorials/CWCombined


Ignore:
Timestamp:
Mar 18, 2015 11:56:34 AM (7 years ago)
Author:
vondreele
Message:

revise CW combined refinement exercise

Location:
Tutorials/CWCombined
Files:
15 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/CWCombined/Combined refinement.htm

    r1705 r1738  
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     132   UnhideWhenUsed="true" Name="toc 4"/>
     133  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     134   UnhideWhenUsed="true" Name="toc 5"/>
     135  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     136   UnhideWhenUsed="true" Name="toc 6"/>
     137  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     138   UnhideWhenUsed="true" Name="toc 7"/>
     139  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     140   UnhideWhenUsed="true" Name="toc 8"/>
     141  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     142   UnhideWhenUsed="true" Name="toc 9"/>
     143  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     144   Name="Normal Indent"/>
     145  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     146   Name="footnote text"/>
     147  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     148   Name="annotation text"/>
     149  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     150   Name="header"/>
     151  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     152   Name="footer"/>
     153  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     154   Name="index heading"/>
     155  <w:LsdException Locked="false" Priority="35" SemiHidden="true"
     156   UnhideWhenUsed="true" QFormat="true" Name="caption"/>
     157  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     158   Name="table of figures"/>
     159  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     160   Name="envelope address"/>
     161  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     162   Name="envelope return"/>
     163  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     164   Name="footnote reference"/>
     165  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     166   Name="annotation reference"/>
     167  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     168   Name="line number"/>
     169  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     170   Name="page number"/>
     171  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     172   Name="endnote reference"/>
     173  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     174   Name="endnote text"/>
     175  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     176   Name="table of authorities"/>
     177  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     178   Name="macro"/>
     179  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     180   Name="toa heading"/>
     181  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     182   Name="List"/>
     183  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     184   Name="List Bullet"/>
     185  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     186   Name="List Number"/>
     187  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     188   Name="List 2"/>
     189  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     190   Name="List 3"/>
     191  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     192   Name="List 4"/>
     193  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     194   Name="List 5"/>
     195  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     196   Name="List Bullet 2"/>
     197  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     198   Name="List Bullet 3"/>
     199  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     200   Name="List Bullet 4"/>
     201  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     202   Name="List Bullet 5"/>
     203  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     204   Name="List Number 2"/>
     205  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     206   Name="List Number 3"/>
     207  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     208   Name="List Number 4"/>
     209  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     210   Name="List Number 5"/>
     211  <w:LsdException Locked="false" Priority="10" QFormat="true" Name="Title"/>
     212  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     213   Name="Closing"/>
     214  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     215   Name="Signature"/>
     216  <w:LsdException Locked="false" Priority="1" SemiHidden="true"
     217   UnhideWhenUsed="true" Name="Default Paragraph Font"/>
     218  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     219   Name="Body Text"/>
     220  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     221   Name="Body Text Indent"/>
     222  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     223   Name="List Continue"/>
     224  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     225   Name="List Continue 2"/>
     226  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     227   Name="List Continue 3"/>
     228  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     229   Name="List Continue 4"/>
     230  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     231   Name="List Continue 5"/>
     232  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     233   Name="Message Header"/>
     234  <w:LsdException Locked="false" Priority="11" QFormat="true" Name="Subtitle"/>
     235  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     236   Name="Salutation"/>
     237  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     238   Name="Date"/>
     239  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     240   Name="Body Text First Indent"/>
     241  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     242   Name="Body Text First Indent 2"/>
     243  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     244   Name="Note Heading"/>
     245  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     246   Name="Body Text 2"/>
     247  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     248   Name="Body Text 3"/>
     249  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     250   Name="Body Text Indent 2"/>
     251  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     252   Name="Body Text Indent 3"/>
     253  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     254   Name="Block Text"/>
     255  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     256   Name="Hyperlink"/>
     257  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     258   Name="FollowedHyperlink"/>
     259  <w:LsdException Locked="false" Priority="22" QFormat="true" Name="Strong"/>
     260  <w:LsdException Locked="false" Priority="20" QFormat="true" Name="Emphasis"/>
     261  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     262   Name="Document Map"/>
     263  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     264   Name="Plain Text"/>
     265  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     266   Name="E-mail Signature"/>
     267  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     268   Name="HTML Top of Form"/>
     269  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     270   Name="HTML Bottom of Form"/>
     271  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     272   Name="Normal (Web)"/>
     273  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     274   Name="HTML Acronym"/>
     275  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     276   Name="HTML Address"/>
     277  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     278   Name="HTML Cite"/>
     279  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     280   Name="HTML Code"/>
     281  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     282   Name="HTML Definition"/>
     283  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     284   Name="HTML Keyboard"/>
     285  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     286   Name="HTML Preformatted"/>
     287  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     288   Name="HTML Sample"/>
     289  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     290   Name="HTML Typewriter"/>
     291  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     292   Name="HTML Variable"/>
     293  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     294   Name="Normal Table"/>
     295  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     296   Name="annotation subject"/>
     297  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     298   Name="No List"/>
     299  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     300   Name="Outline List 1"/>
     301  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     302   Name="Outline List 2"/>
     303  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     304   Name="Outline List 3"/>
     305  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     306   Name="Table Simple 1"/>
     307  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     308   Name="Table Simple 2"/>
     309  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     310   Name="Table Simple 3"/>
     311  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     312   Name="Table Classic 1"/>
     313  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     314   Name="Table Classic 2"/>
     315  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     316   Name="Table Classic 3"/>
     317  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     318   Name="Table Classic 4"/>
     319  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     320   Name="Table Colorful 1"/>
     321  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     322   Name="Table Colorful 2"/>
     323  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     324   Name="Table Colorful 3"/>
     325  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     326   Name="Table Columns 1"/>
     327  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     328   Name="Table Columns 2"/>
     329  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     330   Name="Table Columns 3"/>
     331  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     332   Name="Table Columns 4"/>
     333  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     334   Name="Table Columns 5"/>
     335  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     336   Name="Table Grid 1"/>
     337  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     338   Name="Table Grid 2"/>
     339  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     340   Name="Table Grid 3"/>
     341  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     342   Name="Table Grid 4"/>
     343  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     344   Name="Table Grid 5"/>
     345  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     346   Name="Table Grid 6"/>
     347  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     348   Name="Table Grid 7"/>
     349  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     350   Name="Table Grid 8"/>
     351  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     352   Name="Table List 1"/>
     353  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     354   Name="Table List 2"/>
     355  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     356   Name="Table List 3"/>
     357  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     358   Name="Table List 4"/>
     359  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     360   Name="Table List 5"/>
     361  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     362   Name="Table List 6"/>
     363  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     364   Name="Table List 7"/>
     365  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     366   Name="Table List 8"/>
     367  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     368   Name="Table 3D effects 1"/>
     369  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     370   Name="Table 3D effects 2"/>
     371  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     372   Name="Table 3D effects 3"/>
     373  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     374   Name="Table Contemporary"/>
     375  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     376   Name="Table Elegant"/>
     377  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     378   Name="Table Professional"/>
     379  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     380   Name="Table Subtle 1"/>
     381  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     382   Name="Table Subtle 2"/>
     383  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     384   Name="Table Web 1"/>
     385  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     386   Name="Table Web 2"/>
     387  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     388   Name="Table Web 3"/>
     389  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     390   Name="Balloon Text"/>
     391  <w:LsdException Locked="false" Priority="59" Name="Table Grid"/>
     392  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     393   Name="Table Theme"/>
     394  <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/>
     395  <w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/>
     396  <w:LsdException Locked="false" Priority="60" Name="Light Shading"/>
     397  <w:LsdException Locked="false" Priority="61" Name="Light List"/>
     398  <w:LsdException Locked="false" Priority="62" Name="Light Grid"/>
     399  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/>
     400  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/>
     401  <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/>
     402  <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/>
     403  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/>
     404  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/>
     405  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/>
     406  <w:LsdException Locked="false" Priority="70" Name="Dark List"/>
     407  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/>
     408  <w:LsdException Locked="false" Priority="72" Name="Colorful List"/>
     409  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
     410  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
     411  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
     412  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
     413  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
     414  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
     415  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
     416  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
     417  <w:LsdException Locked="false" Priority="34" QFormat="true"
     418   Name="List Paragraph"/>
     419  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
     420  <w:LsdException Locked="false" Priority="30" QFormat="true"
     421   Name="Intense Quote"/>
     422  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
     423  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
     424  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
     425  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
     426  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
     427  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
     428  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
     429  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
     430  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
     431  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
     432  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
     433  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
     434  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
     435  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
     436  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
     437  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
     438  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
     439  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
     440  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
     441  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
     442  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
     443  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
     444  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
     445  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
     446  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
     447  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
     448  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
     449  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
     450  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
     451  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
     452  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
     453  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
     454  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
     455  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
     456  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
     457  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
     458  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
     459  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
     460  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
     461  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
     462  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
     463  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
     464  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
     465  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
     466  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
     467  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
     468  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
     469  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
     470  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
     471  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
     472  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
     473  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
     474  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
     475  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
     476  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
     477  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
     478  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
     479  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
     480  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
     481  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
     482  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
     483  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
     484  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
     485  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
     486  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
     487  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
     488  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
     489  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
     490  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
     491  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
     492  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
     493  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
     494  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
     495  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
     496  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
     497  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
     498  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
     499  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
     500  <w:LsdException Locked="false" Priority="19" QFormat="true"
     501   Name="Subtle Emphasis"/>
     502  <w:LsdException Locked="false" Priority="21" QFormat="true"
     503   Name="Intense Emphasis"/>
     504  <w:LsdException Locked="false" Priority="31" QFormat="true"
     505   Name="Subtle Reference"/>
     506  <w:LsdException Locked="false" Priority="32" QFormat="true"
     507   Name="Intense Reference"/>
     508  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
     509  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
     510   UnhideWhenUsed="true" Name="Bibliography"/>
     511  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     512   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
     513  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
     514  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
     515  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
     516  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
     517  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
     518  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
     519  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
     520  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
     521  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
     522  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
     523  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
     524  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
     525  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
     526  <w:LsdException Locked="false" Priority="46"
     527   Name="Grid Table 1 Light Accent 1"/>
     528  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
     529  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
     530  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
     531  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
     532  <w:LsdException Locked="false" Priority="51"
     533   Name="Grid Table 6 Colorful Accent 1"/>
     534  <w:LsdException Locked="false" Priority="52"
     535   Name="Grid Table 7 Colorful Accent 1"/>
     536  <w:LsdException Locked="false" Priority="46"
     537   Name="Grid Table 1 Light Accent 2"/>
     538  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
     539  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
     540  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
     541  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
     542  <w:LsdException Locked="false" Priority="51"
     543   Name="Grid Table 6 Colorful Accent 2"/>
     544  <w:LsdException Locked="false" Priority="52"
     545   Name="Grid Table 7 Colorful Accent 2"/>
     546  <w:LsdException Locked="false" Priority="46"
     547   Name="Grid Table 1 Light Accent 3"/>
     548  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
     549  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
     550  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
     551  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
     552  <w:LsdException Locked="false" Priority="51"
     553   Name="Grid Table 6 Colorful Accent 3"/>
     554  <w:LsdException Locked="false" Priority="52"
     555   Name="Grid Table 7 Colorful Accent 3"/>
     556  <w:LsdException Locked="false" Priority="46"
     557   Name="Grid Table 1 Light Accent 4"/>
     558  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
     559  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
     560  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
     561  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
     562  <w:LsdException Locked="false" Priority="51"
     563   Name="Grid Table 6 Colorful Accent 4"/>
     564  <w:LsdException Locked="false" Priority="52"
     565   Name="Grid Table 7 Colorful Accent 4"/>
     566  <w:LsdException Locked="false" Priority="46"
     567   Name="Grid Table 1 Light Accent 5"/>
     568  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
     569  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
     570  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
     571  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
     572  <w:LsdException Locked="false" Priority="51"
     573   Name="Grid Table 6 Colorful Accent 5"/>
     574  <w:LsdException Locked="false" Priority="52"
     575   Name="Grid Table 7 Colorful Accent 5"/>
     576  <w:LsdException Locked="false" Priority="46"
     577   Name="Grid Table 1 Light Accent 6"/>
     578  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
     579  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
     580  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
     581  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
     582  <w:LsdException Locked="false" Priority="51"
     583   Name="Grid Table 6 Colorful Accent 6"/>
     584  <w:LsdException Locked="false" Priority="52"
     585   Name="Grid Table 7 Colorful Accent 6"/>
     586  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
     587  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
     588  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
     589  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
     590  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
     591  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
     592  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
     593  <w:LsdException Locked="false" Priority="46"
     594   Name="List Table 1 Light Accent 1"/>
     595  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
     596  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
     597  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
     598  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
     599  <w:LsdException Locked="false" Priority="51"
     600   Name="List Table 6 Colorful Accent 1"/>
     601  <w:LsdException Locked="false" Priority="52"
     602   Name="List Table 7 Colorful Accent 1"/>
     603  <w:LsdException Locked="false" Priority="46"
     604   Name="List Table 1 Light Accent 2"/>
     605  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
     606  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
     607  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
     608  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
     609  <w:LsdException Locked="false" Priority="51"
     610   Name="List Table 6 Colorful Accent 2"/>
     611  <w:LsdException Locked="false" Priority="52"
     612   Name="List Table 7 Colorful Accent 2"/>
     613  <w:LsdException Locked="false" Priority="46"
     614   Name="List Table 1 Light Accent 3"/>
     615  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
     616  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
     617  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
     618  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
     619  <w:LsdException Locked="false" Priority="51"
     620   Name="List Table 6 Colorful Accent 3"/>
     621  <w:LsdException Locked="false" Priority="52"
     622   Name="List Table 7 Colorful Accent 3"/>
     623  <w:LsdException Locked="false" Priority="46"
     624   Name="List Table 1 Light Accent 4"/>
     625  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
     626  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
     627  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
     628  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
     629  <w:LsdException Locked="false" Priority="51"
     630   Name="List Table 6 Colorful Accent 4"/>
     631  <w:LsdException Locked="false" Priority="52"
     632   Name="List Table 7 Colorful Accent 4"/>
     633  <w:LsdException Locked="false" Priority="46"
     634   Name="List Table 1 Light Accent 5"/>
     635  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
     636  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
     637  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
     638  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
     639  <w:LsdException Locked="false" Priority="51"
     640   Name="List Table 6 Colorful Accent 5"/>
     641  <w:LsdException Locked="false" Priority="52"
     642   Name="List Table 7 Colorful Accent 5"/>
     643  <w:LsdException Locked="false" Priority="46"
     644   Name="List Table 1 Light Accent 6"/>
     645  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
     646  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
     647  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
     648  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
     649  <w:LsdException Locked="false" Priority="51"
     650   Name="List Table 6 Colorful Accent 6"/>
     651  <w:LsdException Locked="false" Priority="52"
     652   Name="List Table 7 Colorful Accent 6"/>
    341653 </w:LatentStyles>
    342654</xml><![endif]-->
     
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     663        mso-font-pitch:variable;
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     856        font-family:"Times New Roman",serif;
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    553         font-family:"Times New Roman","serif";
     872        font-family:"Times New Roman",serif;
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     889        font-family:"Times New Roman",serif;
    571890        mso-fareast-font-family:"Times New Roman";
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    605924        mso-fareast-font-family:"Times New Roman";
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     945        font-family:"Times New Roman",serif;
    627946        mso-ascii-font-family:"Times New Roman";
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    676995        mso-ascii-font-family:Cambria;
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    6961015        mso-bidi-font-size:12.0pt;
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    6981017        mso-ascii-font-family:"Times New Roman";
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    7271046        mso-bidi-font-size:8.0pt;
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    7291048        mso-ascii-font-family:Tahoma;
    7301049        mso-fareast-font-family:"Times New Roman";
     
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    7421061        mso-bidi-font-size:8.0pt;
    743         font-family:"Tahoma","sans-serif";
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    7441063        mso-ascii-font-family:Tahoma;
    7451064        mso-fareast-font-family:"Times New Roman";
     
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    7601079        mso-bidi-font-size:10.0pt;
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     1080        font-family:"Calibri",sans-serif;
    7621081        mso-ascii-font-family:Calibri;
    7631082        mso-ascii-theme-font:minor-latin;
     
    9361255        mso-pagination:widow-orphan;
    9371256        font-size:10.0pt;
    938         font-family:"Calibri","sans-serif";
     1257        font-family:"Calibri",sans-serif;
    9391258        mso-ascii-font-family:Calibri;
    9401259        mso-ascii-theme-font:minor-latin;
    9411260        mso-hansi-font-family:Calibri;
    942         mso-hansi-theme-font:minor-latin;
    943         mso-bidi-font-family:"Times New Roman";
    944         mso-bidi-theme-font:minor-bidi;}
     1261        mso-hansi-theme-font:minor-latin;}
    9451262table.MsoTableGrid
    9461263        {mso-style-name:"Table Grid";
     
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    9591276        font-size:11.0pt;
    960         font-family:"Calibri","sans-serif";
     1277        font-family:"Calibri",sans-serif;
    9611278        mso-ascii-font-family:Calibri;
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    12321543<p class=MsoNormal>In this training exercise you will refine the structure of
    12331544lead <span class=SpellE>sulphate</span> using both constant wavelength X-ray
    1234 and neutron data. The problem here is that the two experiments were done at different
    1235 temperatures (X-ray at room temperature &amp; neutron at low temperature) so
    1236 the patterns don’t correspond to the same lattice parameters. The structure is
    1237 orthorhombic with five different atomic sites. The exercise will finish with
    1238 the generation of the two Fourier maps and you can then see the effects the
    1239 different neutron scattering lengths and x-ray scattering factors have on the
    1240 maps. The neutron data was taken on the D1a powder diffractometer at the ILL,
    1241 Grenoble, France using 1.909Å wavelength neutrons, while the x-ray data was
    1242 taken on a standard laboratory Bragg-Brentano diffractometer with Cu K<span
    1243 style='font-family:Symbol'>a</span> radiation.</p>
    1244 
    1245 <p class=MsoNormal>We recommend that you do the two exercises <strong><a
    1246 href="Laboratory%20X.htm"><span style='font-weight:normal'>Lab X-ray powder
    1247 pattern Rietveld refinement</span></a> </strong><strong><span style='font-weight:
    1248 normal;mso-bidi-font-weight:bold'>and</span> <a
    1249 href="Neutron%20CW%20Powder%20Data.htm"><span style='font-weight:normal'>CW
    1250 Neutron powder pattern Rietveld refinement with constraints</span></a> </strong><strong><span
    1251 style='font-weight:normal;mso-bidi-font-weight:bold'>first</span>.</strong></p>
    1252 
    1253 <p class=MsoNormal>If you have not done so already, <a
    1254 href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
     1545and neutron data. The problem here is that the two experiments were done at
     1546different temperatures (X-ray at room temperature &amp; neutron at low
     1547temperature) so the patterns don’t correspond to the same lattice parameters.
     1548The structure is orthorhombic with five different atomic sites. The exercise
     1549will finish with the generation of the two Fourier maps and you can then see
     1550the effects the different neutron scattering lengths and x-ray scattering
     1551factors have on the maps. The neutron data was taken on the D1a powder
     1552diffractometer at the ILL, Grenoble, France using 1.909Å wavelength neutrons, while
     1553the x-ray data was taken on a standard laboratory Bragg-Brentano diffractometer
     1554with Cu K<span style='font-family:Symbol'>a</span> radiation.</p>
     1555
     1556<p class=MsoNormal>We recommend that you do the two exercises <strong><span
     1557style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1558mso-hansi-theme-font:minor-latin;mso-bidi-font-weight:normal'>Laboratory X-ray
     1559Powder Data</span></strong><strong><span style='font-weight:normal'> </span></strong><strong><span
     1560style='font-weight:normal;mso-bidi-font-weight:bold'>and</span> </strong><strong><span
     1561style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1562mso-hansi-theme-font:minor-latin;mso-bidi-font-weight:normal'>Neutron CW Powder
     1563Data</span></strong><strong><span style='font-weight:normal'> Rietveld
     1564refinements</span>.</strong></p>
     1565
     1566<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
    12551567
    12561568<h2>Step 1: Read in the data files</h2>
     
    12591571style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    12601572style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
    1261 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1262 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1263 minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the
    1264 first data file into GSAS-II. This read option is set to read any of the powder
    1265 data formats (except neutron TOF time map files) defined for GSAS (angles in <span
    1266 class=SpellE>centidegrees</span>). Other submenu items will read the <span
    1267 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1268 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1269 minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or
    1270 the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1271 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1272 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
    1273 format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
     1573the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1574mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1575Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
     1576data file</span></b> menu item to read the first data file into GSAS-II. This
     1577read option is set to read any of the powder data formats defined for GSAS
     1578(angles in <span class=SpellE>centidegrees</span>). Other submenu items will
     1579read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1580style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1581mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1582minor-latin'>cif</span></b></span> format or the <span class=SpellE><b
     1583style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1584mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1585Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
     1586in degrees) used by <span class=SpellE>Topas</span>, etc.<span
    12741587style='mso-spacerun:yes'>  </span>Change the file directory to <b
    1275 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1276 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1277 minor-latin'>Exercises/PbSO4</span></b><span style='font-family:"Calibri","sans-serif";
    1278 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1588style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1589mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1590Calibri;mso-bidi-theme-font:minor-latin'>exercises/<span class=SpellE>CWCombined</span></span></b><span
     1591style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1592mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    12791593minor-latin'> to find the file; you will need to change the file type to <b
    12801594style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
     
    12841598style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    12851599style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1286 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1287 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1288 minor-latin'>PBSO4.CWN</span></b><span style='font-family:"Calibri","sans-serif";
    1289 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1600the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1601mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1602Calibri;mso-bidi-theme-font:minor-latin'>PBSO4.CWN</span></b><span
     1603style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1604mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    12901605minor-latin'> data</span> file in the file dialog and press <b
    1291 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1292 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1293 minor-latin'>Open</span></b>. There will be a Dialog box asking <span
    1294 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1295 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1296 minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
    1297 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1298 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1606style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1607mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1608Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
     1609Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1610style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1611mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1612minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
     1613style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1614mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    12991615minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
    1300 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1301 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1302 minor-latin'>Yes</span></b></span> button to proceed.</p>
     1616style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1617mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1618Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
     1619proceed.</p>
    13031620
    13041621<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
    13051622style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    13061623style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1307 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1308 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1309 minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second
    1310 dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1311 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1312 minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will
    1313 show the neutron powder data.</p>
     1624the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1625mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1626Calibri;mso-bidi-theme-font:minor-latin'>inst_d1a.prm</span></b> instrument
     1627parameter file in the second dialog and press <b style='mso-bidi-font-weight:
     1628normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1629minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1630mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will show the
     1631neutron powder data.</p>
    13141632
    13151633<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
    13161634style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    13171635style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
    1318 use <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1319 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1320 minor-latin'>Data/Read powder data</span></b> menu item to read the second data
    1321 file into GSAS-II<span class=GramE>; <span style='font-family:"Calibri","sans-serif";
    1322 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1323 minor-latin'>;</span></span><span style='font-family:"Calibri","sans-serif";
    1324 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1325 minor-latin'> you will need to change the file type to <b style='mso-bidi-font-weight:
     1636use <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1637mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1638Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
     1639data file</span></b> menu item to read the second data file into GSAS-II; <span
     1640style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1641mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1642minor-latin'>; you will need to change the file type to <b style='mso-bidi-font-weight:
    13261643normal'>All files (*.*)</b> to find the desired file.</span></p>
    13271644
     
    13291646style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    13301647style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1331 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1332 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1333 minor-latin'>PBSO4.XRA</span></b><span style='font-family:"Calibri","sans-serif";
    1334 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1648the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1649mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1650Calibri;mso-bidi-theme-font:minor-latin'>PBSO4.XRA</span></b><span
     1651style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1652mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    13351653minor-latin'> data</span> file in the file dialog and press <b
    1336 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1337 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1338 minor-latin'>Open</span></b>. There will be a Dialog box asking <span
    1339 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1340 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1341 minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
    1342 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1343 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1654style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1655mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1656Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
     1657Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1658style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1659mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1660minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
     1661style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1662mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    13441663minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
    1345 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1346 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1347 minor-latin'>Yes</span></b></span> button to proceed.</p>
     1664style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1665mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1666Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
     1667proceed.</p>
    13481668
    13491669<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
    13501670style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    13511671style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1352 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1353 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1354 minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
    1355 dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1356 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1357 minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will
    1358 show both data sets; the x-ray one as green ‘<b style='mso-bidi-font-weight:
    1359 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1360 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>+</span></b>’
    1361 marks and the neutron one as a blue curve.</p>
     1672the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1673mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1674Calibri;mso-bidi-theme-font:minor-latin'>INST_XRY.PRM</span></b> instrument
     1675parameter file in the second dialog and press <b style='mso-bidi-font-weight:
     1676normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1677minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1678mso-bidi-theme-font:minor-latin'>Open</span></b>. On the plot press the m key;
     1679the plot will show both data sets; the x-ray one as green ‘<b style='mso-bidi-font-weight:
     1680normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1681minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1682mso-bidi-theme-font:minor-latin'>+</span></b>’ marks and the neutron one as a
     1683blue curve.</p>
    13621684
    13631685<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
     
    13811703 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    13821704 <o:lock v:ext="edit" aspectratio="t"/>
    1383 </v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_i1039" type="#_x0000_t75"
     1705</v:shapetype><v:shape id="Picture_x0020_14" o:spid="_x0000_i1037" type="#_x0000_t75"
    13841706 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
    13851707 <v:imagedata src="Combined%20refinement_files/image001.png" o:title=""/>
    1386 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1387 src="Combined%20refinement_files/image001.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1708</v:shape><![endif]--><![if !vml]><img width=700 height=600
     1709src="Combined%20refinement_files/image001.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
    13881710
    13891711<p class=MsoNormal>If you set the focus on the plot (press a mouse button with
    13901712the cursor in the plot frame) and then press ‘<b style='mso-bidi-font-weight:
    1391 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1392 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’,
    1393 the plot will be redrawn with q(=2<span style='font-family:Symbol'>p</span>/d)
    1394 as the x-axis putting both data sets on the same scale for easier comparison.</p>
     1713normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1714minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1715mso-bidi-theme-font:minor-latin'>q</span></b>’, the plot will be redrawn with
     1716q(=2<span style='font-family:Symbol'>p</span>/d) as the x-axis putting both
     1717data sets on the same scale for easier comparison.</p>
    13951718
    13961719<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1397  id="Picture_x0020_1" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
     1720 id="Picture_x0020_15" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
    13981721 height:450pt;visibility:visible;mso-wrap-style:square'>
    13991722 <v:imagedata src="Combined%20refinement_files/image002.png" o:title=""/>
    1400 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1401 src="Combined%20refinement_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
    1402 
    1403 <p class=MsoNormal>Now two sets of vertical dashed lines show the limits for
    1404 each one. The <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1405 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1406 minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> now
    1407 has two sets of <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1408 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1409 minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b> entries; they can
    1410 be distinguished by their different data set names. I’ve expanded the window so
     1723</v:shape><![endif]--><![if !vml]><img width=700 height=600
     1724src="Combined%20refinement_files/image002.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
     1725
     1726<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
     1727style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1728mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1729minor-latin'>GSAS-II data tree</span></b> now has two sets of <b
     1730style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1731mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1732Calibri;mso-bidi-theme-font:minor-latin'>PWDR</span></b> entries; they can be
     1733distinguished by their different data set names. I’ve expanded the window so
    14111734the entire data tree is shown here.</p>
    14121735
    14131736<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1414  id="Picture_x0020_3" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:288.75pt;
    1415  height:415.5pt;visibility:visible;mso-wrap-style:square'>
     1737 id="Picture_x0020_16" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:300pt;
     1738 height:434.25pt;visibility:visible;mso-wrap-style:square'>
    14161739 <v:imagedata src="Combined%20refinement_files/image003.png" o:title=""/>
    1417 </v:shape><![endif]--><![if !vml]><img border=0 width=385 height=554
    1418 src="Combined%20refinement_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
    1419 
    1420 <h2><span class=GramE>Step 2.</span> Enter the phase information for PbSO<sub>4</sub></h2>
     1740</v:shape><![endif]--><![if !vml]><img width=400 height=579
     1741src="Combined%20refinement_files/image003.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1742
     1743<h2>Step 2. Enter the phase information for PbSO<sub>4</sub></h2>
    14211744
    14221745<p class=MsoNormal>Lead <span class=SpellE>sulphate</span> has the same
    14231746structure as BaSO<sub>4</sub>; we will start with the crystallographic
    1424 information given in <span class=SpellE>Wycoff</span> (“Crystal Structures <span
    1425 class=SpellE>Vol</span> 3, p 46). The space group is <b style='mso-bidi-font-weight:
    1426 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1427 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P
    1428 n m a</span></b> (don’t forget the spaces between the axial fields) with a = <b
    1429 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1430 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1431 minor-latin'>8.480</span></b>, b = <b style='mso-bidi-font-weight:normal'><span
    1432 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1433 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>5.398</span></b>
    1434 and c = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1435 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1436 minor-latin'>6.958</span></b>. The coordinates given by <span class=SpellE>Wycoff</span>
    1437 are</p>
     1747information given in <span class=SpellE>Wycoff</span> (“Crystal Structures Vol
     17483, p 46). The space group is <b style='mso-bidi-font-weight:normal'><span
     1749style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1750mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1751minor-latin'>P n m a</span></b> (don’t forget the spaces between the axial
     1752fields) with a = <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1753"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1754minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>8.480</span></b>,
     1755b = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1756mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1757Calibri;mso-bidi-theme-font:minor-latin'>5.398</span></b> and c = <b
     1758style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1759mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1760Calibri;mso-bidi-theme-font:minor-latin'>6.958</span></b>. The coordinates
     1761given by <span class=SpellE>Wycoff</span> are</p>
    14381762
    14391763<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
     
    15891913
    15901914<p class=MsoNormal>Begin by selecting <b style='mso-bidi-font-weight:normal'><span
    1591 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1592 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data/Add
    1593 phase</span></b> in the <b style='mso-bidi-font-weight:normal'><span
    1594 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1595 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
    1596 tree</span></b> menu, use <b style='mso-bidi-font-weight:normal'><span
    1597 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1598 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PbSO4</span></b>
    1599 for the phase name and then fill in the space group and lattice parameters in
    1600 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1601 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1602 minor-latin'>General</span></b> tab of the <b style='mso-bidi-font-weight:normal'><span
    1603 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1604 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
    1605 for PbSO4</span></b> window. When done, you should have</p>
     1915style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1916mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1917minor-latin'>Data/Add phase</span></b> in the <b style='mso-bidi-font-weight:
     1918normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1919minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1920mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu, use <b
     1921style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1922mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1923Calibri;mso-bidi-theme-font:minor-latin'>PbSO4</span></b> for the phase name
     1924and then fill in the space group and lattice parameters in the <b
     1925style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1926mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1927Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab of the <b
     1928style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1929mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1930Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
     1931window. When done, you should have</p>
    16061932
    16071933<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1608  id="Picture_x0020_4" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:486pt;
    1609  height:214.5pt;visibility:visible;mso-wrap-style:square'>
     1934 id="Picture_x0020_17" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:487.5pt;
     1935 height:375pt;visibility:visible;mso-wrap-style:square'>
    16101936 <v:imagedata src="Combined%20refinement_files/image004.png" o:title=""/>
    1611 </v:shape><![endif]--><![if !vml]><img border=0 width=648 height=286
    1612 src="Combined%20refinement_files/image004.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1937</v:shape><![endif]--><![if !vml]><img width=650 height=500
     1938src="Combined%20refinement_files/image004.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
    16131939
    16141940<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
    1615 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1616 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
    1617 tab, select <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1618 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1619 minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append</span></b> atom 5
    1620 times to fill in sufficient blank atoms for this structure. Then fill in the
    1621 atom <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1622 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1623 minor-latin'>Type</span></b> and <b style='mso-bidi-font-weight:normal'><span
    1624 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1625 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xyz</span></b>
    1626 positions. When done, you should have</p>
     1941style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1942mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1943minor-latin'>Atoms</span></b> tab, select <b style='mso-bidi-font-weight:normal'><span
     1944style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1945mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1946minor-latin'>Edit/Append</span></b> atom 5 times to fill in sufficient blank
     1947atoms for this structure. Then fill in the atom <b style='mso-bidi-font-weight:
     1948normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1949minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1950mso-bidi-theme-font:minor-latin'>Type</span></b> and <b style='mso-bidi-font-weight:
     1951normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1952minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1953mso-bidi-theme-font:minor-latin'>xyz</span></b> positions. When done, you
     1954should have</p>
    16271955
    16281956<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
    1629 style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
    1630  o:spid="_x0000_i1035" type="#_x0000_t75" style='width:525pt;height:225pt;
     1957style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_18"
     1958 o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;height:225pt;
    16311959 visibility:visible;mso-wrap-style:square'>
    16321960 <v:imagedata src="Combined%20refinement_files/image005.png" o:title=""/>
    1633 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    1634 src="Combined%20refinement_files/image005.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
    1635 
    1636 <h2><span class=GramE>Step 3.</span> Add data to the phase</h2>
     1961</v:shape><![endif]--><![if !vml]><img width=700 height=300
     1962src="Combined%20refinement_files/image005.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
     1963
     1964<h2>Step 3. Add data to the phase</h2>
    16371965
    16381966<p class=MsoNormal>Next you have to select the powder patterns to be used for
    16391967the PbSO<sub>4</sub> phase. To start select the <b style='mso-bidi-font-weight:
    1640 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1641 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
    1642 tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1643 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1644 minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
     1968normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1969minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1970mso-bidi-theme-font:minor-latin'>Data</span></b> tab of the <b
     1971style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1972mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1973Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
    16451974window. Then select the <b style='mso-bidi-font-weight:normal'><span
    1646 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1647 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Add
    1648 powder data</span></b> menu item; select <b style='mso-bidi-font-weight:normal'><span
    1649 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1650 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>All PWDR</span></b>
    1651 to include both patterns and press <b style='mso-bidi-font-weight:normal'><span
    1652 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1653 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
    1654 The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1655 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1975style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1976mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1977minor-latin'>Edit/Add powder histograms</span></b> menu item; select <b
     1978style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1979mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1980Calibri;mso-bidi-theme-font:minor-latin'>All PWDR</span></b> to include both
     1981patterns and press <b style='mso-bidi-font-weight:normal'><span
     1982style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1983mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1984minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
     1985style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1986mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    16561987minor-latin'>Phase data for PBSO4</span></b> window will list both patterns </p>
    16571988
    16581989<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1659  id="Picture_x0020_6" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:282.75pt;
    1660  height:202.5pt;visibility:visible;mso-wrap-style:square'>
     1990 id="Picture_x0020_19" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:359.25pt;
     1991 height:375pt;visibility:visible;mso-wrap-style:square'>
    16611992 <v:imagedata src="Combined%20refinement_files/image006.png" o:title=""/>
    1662 </v:shape><![endif]--><![if !vml]><img border=0 width=377 height=270
    1663 src="Combined%20refinement_files/image006.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
    1664 
    1665 <h2><span class=GramE>Step 4.</span> 1<sup>st</sup> Rietveld refinement</h2>
     1993</v:shape><![endif]--><![if !vml]><img width=479 height=500
     1994src="Combined%20refinement_files/image006.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1995
     1996<h2>Step 4. 1<sup>st</sup> Rietveld refinement</h2>
    16661997
    16671998<p class=MsoNormal>Now do a preliminary Rietveld refinement; GSAS-II will first
    1668 ask for a project file name. We assume NXPbSO4.gpx is used (don’t put in the
    1669 extension). The refinement will finish with Rwp~26% for the neutron data and
    1670 Rwp~39% for the X-ray pattern. Now look closely at the fit. The plot should be
    1671 in q and with just one pattern selected (use ‘<b style='mso-bidi-font-weight:
    1672 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1673 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’
    1674 <span class=GramE>and ‘<b style='mso-bidi-font-weight:normal'><span
    1675 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1676 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>s</span></b>’</span>
    1677 options on the plot to get there). Although the fit is poor, the calculated
    1678 peaks appear to be close to the right positions in the x-ray pattern</p>
     1999ask for a project file name. We assume <b style='mso-bidi-font-weight:normal'><span
     2000style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2001mso-hansi-theme-font:minor-latin'>NXPbSO4</span></b>.gpx is used (don’t put in
     2002the extension). The refinement will finish with Rwp~26% for the neutron data
     2003and Rwp~41% for the X-ray pattern. Now look closely at the fit. The plot should
     2004be in q and with just one pattern selected (use ‘<b style='mso-bidi-font-weight:
     2005normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2006minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2007mso-bidi-theme-font:minor-latin'>q</span></b>’ and ‘<b style='mso-bidi-font-weight:
     2008normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2009minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2010mso-bidi-theme-font:minor-latin'>m</span></b>’ options on the plot to get
     2011there). Although the fit is poor, the calculated peaks appear to be close to
     2012the right positions in the x-ray pattern</p>
    16792013
    16802014<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1681  id="Picture_x0020_9" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
     2015 id="Picture_x0020_20" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
    16822016 height:450pt;visibility:visible;mso-wrap-style:square'>
    16832017 <v:imagedata src="Combined%20refinement_files/image007.png" o:title=""/>
    1684 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1685 src="Combined%20refinement_files/image007.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
    1686 
    1687 <p class=MsoNormal><span class=GramE>but</span> are shifted to lower q in the
    1688 neutron pattern.</p>
     2018</v:shape><![endif]--><![if !vml]><img width=700 height=600
     2019src="Combined%20refinement_files/image007.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2020
     2021<p class=MsoNormal><span class=GramE>but</span> are shifted to lower q in the neutron
     2022pattern.</p>
    16892023
    16902024<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1691  id="Picture_x0020_8" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
     2025 id="Picture_x0020_21" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
    16922026 height:450pt;visibility:visible;mso-wrap-style:square'>
    16932027 <v:imagedata src="Combined%20refinement_files/image008.png" o:title=""/>
    1694 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1695 src="Combined%20refinement_files/image008.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
    1696 
    1697 <p class=MsoNormal>This is the result of thermal expansion of PbSO4 and the
    1698 lower temperature used for the neutron data collection.</p>
    1699 
    1700 <h2><span class=GramE>Step 5.</span> Select some parameters and 2<sup>nd</sup>
    1701 Rietveld refinement</h2>
     2028</v:shape><![endif]--><![if !vml]><img width=700 height=600
     2029src="Combined%20refinement_files/image008.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
     2030
     2031<p class=MsoNormal>This is the result of thermal expansion of PbSO<sub>4</sub>
     2032and the lower temperature used for the neutron data collection.</p>
     2033
     2034<h2>Step 5. Select some parameters and 2<sup>nd</sup> Rietveld refinement</h2>
    17022035
    17032036<p class=MsoNormal>To improve the refinement you should first select the <b
    1704 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1705 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1706 minor-latin'>Refine unit cell</span></b> in the <b style='mso-bidi-font-weight:
    1707 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1708 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
    1709 tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1710 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1711 minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
    1712 window and then select <b style='mso-bidi-font-weight:normal'><span
    1713 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1714 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    1715 in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1716 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1717 minor-latin'>GSAS-II data tree</span></b> window. The neutron <span
    1718 class=SpellE>Rwp</span> will improve (~25%) but the x-ray <span class=SpellE>Rwp</span>
    1719 will be a bit worse (~41%) as the least squares seeks a global minimum.</p>
    1720 
    1721 <h2><span class=GramE>Step 6.</span> Allow for thermal expansion and 3<sup>rd</sup>
    1722 Rietveld refinement</h2>
     2037style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2038mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2039Calibri;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b
     2040style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2041mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2042Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab of the <b
     2043style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2044mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2045Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> window
     2046and then select <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2047"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2048minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
     2049in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2050mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2051Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
     2052The neutron <span class=SpellE>Rwp</span> will improve (~25%) but the x-ray <span
     2053class=SpellE>Rwp</span> will be a bit worse (~43%) as the least squares seeks a
     2054global minimum.</p>
     2055
     2056<h2>Step 6. Allow for thermal expansion and 3<sup>rd</sup> Rietveld refinement</h2>
    17232057
    17242058<p class=MsoNormal>In GSAS-II there are explicit parameters for thermal
    17252059“strain”; find them in the <b style='mso-bidi-font-weight:normal'><span
    1726 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1727 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
    1728 tab in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1729 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1730 minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
    1731 window. Check the <b style='mso-bidi-font-weight:normal'><span
    1732 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1733 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show</span></b>
    1734 button for the neutron data. I’ve expanded the window slightly to see
    1735 everything</p>
     2060style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2061mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2062minor-latin'>Data</span></b> tab in the <b style='mso-bidi-font-weight:normal'><span
     2063style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2064mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2065minor-latin'>Phase data for PbSO4</span></b> window. Select the <b
     2066style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2067mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
     2068PBSO4.CWN</span></b> entry for the neutron data. I’ve expanded the window
     2069slightly to see everything</p>
    17362070
    17372071<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1738  id="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;height:372pt;
    1739  visibility:visible;mso-wrap-style:square'>
     2072 id="Picture_x0020_22" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:359.25pt;
     2073 height:375pt;visibility:visible;mso-wrap-style:square'>
    17402074 <v:imagedata src="Combined%20refinement_files/image009.png" o:title=""/>
    1741 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=496
    1742 src="Combined%20refinement_files/image009.png" v:shapes="_x0000_i1031"><![endif]></span></p>
     2075</v:shape><![endif]--><![if !vml]><img width=479 height=500
     2076src="Combined%20refinement_files/image009.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
    17432077
    17442078<p class=MsoNormal>Select the three parameters (<b style='mso-bidi-font-weight:
    1745 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1746 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D11</span></b>,
    1747 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1748 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1749 minor-latin'>D22</span></b> and <b style='mso-bidi-font-weight:normal'><span
    1750 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1751 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D33</span></b>)
    1752 under <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1753 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1754 minor-latin'>Hydrostatic/Elastic strain</span></b> for refinement and do
    1755 another Rietveld refinement. There is immediate improvement for both data sets;
    1756 the neutron Rwp~11% and the x-ray Rwp~31%. Moreover, the peaks are in the right
    1757 places for both data sets, although the shapes aren’t right. We will deal with
    1758 them next.</p>
    1759 
    1760 <h2><span class=GramE>Step 7.</span> Crystallite size and <span class=SpellE>mustrain</span>
    1761 selection and 4<sup>th</sup> Rietveld refinement</h2>
     2079normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2080minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2081mso-bidi-theme-font:minor-latin'>D11</span></b>, <b style='mso-bidi-font-weight:
     2082normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2083minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2084mso-bidi-theme-font:minor-latin'>D22</span></b> and <b style='mso-bidi-font-weight:
     2085normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2086minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2087mso-bidi-theme-font:minor-latin'>D33</span></b>) under <b style='mso-bidi-font-weight:
     2088normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2089minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2090mso-bidi-theme-font:minor-latin'>Hydrostatic/Elastic strain</span></b> for
     2091refinement and do another Rietveld refinement. There is immediate improvement
     2092for both data sets; the neutron Rwp~11% and the x-ray Rwp~31%. Moreover, the
     2093peaks are in the right places for both data sets, although the shapes aren’t
     2094right. We will deal with them next.</p>
     2095
     2096<h2>Step 7. Crystallite size and <span class=SpellE>mustrain</span> selection
     2097and 4<sup>th</sup> Rietveld refinement</h2>
    17622098
    17632099<p class=MsoNormal>The peak shapes are affected by sample broadening; the
    17642100relevant parameters are found in the <b style='mso-bidi-font-weight:normal'><span
    1765 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1766 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
    1767 tab of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1768 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2101style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2102mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2103minor-latin'>Data</span></b> tab of <b style='mso-bidi-font-weight:normal'><span
     2104style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2105mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    17692106minor-latin'>Phase data for PbSO4</span></b> window. There is a set for each
    17702107powder pattern. However, the neutron data is of much lower resolution than the
    17712108x-ray data and is thus less sensitive to sample broadening effects. Select <span
    17722109class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1773 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1774 minor-latin;mso-bidi-theme-font:minor-latin'>Cryst</span></b></span><b
    1775 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1776 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1777 minor-latin'>. <span class=GramE>size(</span></span></b><b style='mso-bidi-font-weight:
    1778 normal'><span style='font-family:Symbol;mso-bidi-font-family:Calibri;
    1779 mso-bidi-theme-font:minor-latin'>m</span></b><b style='mso-bidi-font-weight:
    1780 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1781 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>m)</span></b>
    1782 and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1783 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1784 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span>
    1785 only for the x-ray data (2 parameters) and then do another Rietveld refinement.
    1786 The x-ray fit is significantly improved (Rwp~17%) while the neutron fit is
     2110"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2111minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Cryst</span></b></span><b
     2112style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2113mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2114Calibri;mso-bidi-theme-font:minor-latin'>. <span class=GramE>size(</span></span></b><b
     2115style='mso-bidi-font-weight:normal'><span style='font-family:Symbol;mso-bidi-font-family:
     2116Calibri;mso-bidi-theme-font:minor-latin'>m</span></b><b style='mso-bidi-font-weight:
     2117normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2118minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2119mso-bidi-theme-font:minor-latin'>m)</span></b> and <span class=SpellE><b
     2120style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2121mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2122Calibri;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span> only for
     2123the x-ray data (2 parameters) and then do another Rietveld refinement. The
     2124x-ray fit is significantly improved (Rwp~24%) while the neutron fit is
    17872125unchanged (Rwp~11%). Examine the two plots in detail; the neutron plot shows
    17882126mostly differences in peak intensity and the x-ray data shows differences in
    17892127peak positions.</p>
    17902128
    1791 <h2><span class=GramE>Step 8.</span> Structure and x-ray sample displacement
    1792 and 5<sup>th</sup> Rietveld refinement</h2>
     2129<h2>Step 8. Structure and x-ray sample displacement and 5<sup>th</sup> Rietveld
     2130refinement</h2>
    17932131
    17942132<p class=MsoNormal>The peak intensity differences in the neutron case are more
    17952133apparent than in the x-ray case because all atoms contribute about equally to
    1796 the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates
    1797 the x-ray pattern. On the other hand, the sample position in a Bragg-Brentano
     2134the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates the
     2135x-ray pattern. On the other hand, the sample position in a Bragg-Brentano
    17982136diffractometer is almost never properly located tangent to the focusing circle.
    17992137So we’ll refine these things next.</p>
     
    18022140style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    18032141style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1804 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1805 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1806 minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> item in the <b style='mso-bidi-font-weight:
    1807 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1808 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
    1809 data tree</span></b> and select <b style='mso-bidi-font-weight:normal'><span
    1810 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1811 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
    1812 Parameters</span></b>. Check <b style='mso-bidi-font-weight:normal'><span
    1813 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1814 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
    1815 displacement</span></b> for refinement.</p>
     2142the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2143mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2144Calibri;mso-bidi-theme-font:minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> item
     2145in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2146mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2147Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
     2148select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2149mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2150Calibri;mso-bidi-theme-font:minor-latin'>Sample Parameters</span></b>. Check <b
     2151style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2152mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2153Calibri;mso-bidi-theme-font:minor-latin'>Sample displacement</span></b> for
     2154refinement and make sure <b style='mso-bidi-font-weight:normal'><span
     2155style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2156mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b> is the <b
     2157style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2158mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Diffractometer
     2159type</span></b>.</p>
    18162160
    18172161<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
    18182162style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    18192163style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1820 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1821 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1822 minor-latin'>Phases/PbSO4</span></b> in the <b style='mso-bidi-font-weight:
    1823 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1824 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
    1825 data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
    1826 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1827 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
     2164<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2165mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2166Calibri;mso-bidi-theme-font:minor-latin'>Phases/PbSO4</span></b> in the <b
     2167style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2168mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2169Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
     2170select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2171"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2172minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
    18282173tab. Double click the <b style='mso-bidi-font-weight:normal'><span
    1829 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1830 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
    1831 column heading. Select <b style='mso-bidi-font-weight:normal'><span
    1832 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1833 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
    1834 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1835 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1836 minor-latin'>U</span></b> for refinement and press <b style='mso-bidi-font-weight:
    1837 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1838 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.</p>
     2174style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2175mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2176minor-latin'>refine</span></b> column heading. Select <b style='mso-bidi-font-weight:
     2177normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2178minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2179mso-bidi-theme-font:minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:
     2180normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2181minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2182mso-bidi-theme-font:minor-latin'>U</span></b> for refinement and press <b
     2183style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2184mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2185Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>.</p>
    18392186
    18402187<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
    18412188style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    18422189style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
    1843 the Rietveld refinement. The fit improves on both patterns; <span class=SpellE>Rwp</span>=8.23%
    1844 for the neutron data and <span class=SpellE>Rwp</span>=12.26% for the x-ray
     2190the Rietveld refinement. The fit improves on both patterns; <span class=SpellE>Rwp</span>=8.05%
     2191for the neutron data and <span class=SpellE>Rwp</span>=13.64% for the x-ray
    18452192data.</p>
    18462193
    1847 <h2><span class=GramE>Step 9.</span> Instrument parameters <span
    1848 class=Heading2Char><span style='font-weight:normal'>a</span></span>nd 6<sup>th</sup>
    1849 Rietveld refinement</h2>
     2194<h2>Step 9. Instrument parameters <span class=Heading2Char><span
     2195style='font-weight:normal'>a</span></span>nd 6<sup>th</sup> Rietveld refinement</h2>
    18502196
    18512197<p class=MsoNormal>Finally (perhaps), we can do the refinement of the <b
    1852 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1853 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1854 minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
    1855 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1856 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>
    1857 and &amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1858 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1859 minor-latin'>W</span></b> Gaussian profile parameters for both data sets and
    1860 the neutron <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1861 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1862 minor-latin;mso-bidi-theme-font:minor-latin'>Zero</span></b> point. These are
    1863 found in the Instrument Parameters item under each <b style='mso-bidi-font-weight:
    1864 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1865 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
    1866 entry in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1867 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1868 minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>.
    1869 Don’t refine the x-ray <b style='mso-bidi-font-weight:normal'><span
    1870 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1871 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero</span></b>,
    1872 that isn’t usually the problem if the instrument is reasonably well cared for
    1873 (zero calibration makes it 0.001<span style='font-family:Symbol;mso-ascii-font-family:
    1874 "Times New Roman";mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;
    1875 mso-symbol-font-family:Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:
    1876 Symbol'>°</span></span> or better). Additional changes to consider are to move
    1877 the lower limit on the x-ray and neutron data to just below the 1<sup>st</sup>
    1878 peak, set the upper limit to the gap just below the end of the neutron pattern.
    1879 With this the final <span class=SpellE>Rwp</span>=5.55% for the neutron data
    1880 and <span class=SpellE>Rwp</span>=11.26% for the x-ray data. The x-ray plot is</p>
     2198style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2199mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2200Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
     2201normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2202minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2203mso-bidi-theme-font:minor-latin'>V</span></b> and &amp; <b style='mso-bidi-font-weight:
     2204normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2205minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2206mso-bidi-theme-font:minor-latin'>W</span></b> Gaussian profile parameters for
     2207both data sets and the neutron <b style='mso-bidi-font-weight:normal'><span
     2208style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2209mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2210minor-latin'>Zero</span></b> point. These are found in the Instrument
     2211Parameters item under each <b style='mso-bidi-font-weight:normal'><span
     2212style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2213mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2214minor-latin'>PWDR</span></b> entry in the <b style='mso-bidi-font-weight:normal'><span
     2215style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2216mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2217minor-latin'>GSAS-II data tree</span></b>. Don’t refine the x-ray <b
     2218style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2219mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2220Calibri;mso-bidi-theme-font:minor-latin'>Zero</span></b>, that isn’t usually
     2221the problem if the instrument is reasonably well cared for (zero calibration
     2222makes it 0.001<span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     2223mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;mso-symbol-font-family:
     2224Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>°</span></span>
     2225or better). Additional changes to consider are to move the lower limit on the
     2226x-ray and neutron data to just below the 1<sup>st</sup> peak, set the upper
     2227limit to the gap just below the end of the neutron pattern. With this the final
     2228<span class=SpellE>Rwp</span>=5.07% for the neutron data and <span
     2229class=SpellE>Rwp</span>=10.80% for the x-ray data. The x-ray plot is</p>
    18812230
    18822231<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1883  id="Picture_x0020_10" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
     2232 id="Picture_x0020_23" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
    18842233 height:450pt;visibility:visible;mso-wrap-style:square'>
    18852234 <v:imagedata src="Combined%20refinement_files/image010.png" o:title=""/>
    1886 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1887 src="Combined%20refinement_files/image010.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
     2235</v:shape><![endif]--><![if !vml]><img width=700 height=600
     2236src="Combined%20refinement_files/image010.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
    18882237
    18892238<p class=MsoNormal>I adjusted the plot with the <b style='mso-bidi-font-weight:
    1890 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1891 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pan</span></b>
    1892 <span class=GramE>button</span> and repositioned the reflection tick marks;
    1893 they can be dragged anywhere with the mouse. The neutron pattern looks like</p>
     2239normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2240minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2241mso-bidi-theme-font:minor-latin'>Pan</span></b> <span class=GramE>button</span>
     2242and repositioned the reflection tick marks; they can be dragged anywhere with
     2243the mouse. The neutron pattern looks like</p>
    18942244
    18952245<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1896  id="_x0000_i1029" type="#_x0000_t75" style='width:525pt;height:450pt;
    1897  visibility:visible;mso-wrap-style:square'>
     2246 id="Picture_x0020_25" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
     2247 height:450pt;visibility:visible;mso-wrap-style:square'>
    18982248 <v:imagedata src="Combined%20refinement_files/image011.png" o:title=""/>
    1899 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1900 src="Combined%20refinement_files/image011.png" v:shapes="_x0000_i1029"><![endif]></span></p>
     2249</v:shape><![endif]--><![if !vml]><img width=700 height=600
     2250src="Combined%20refinement_files/image011.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
    19012251
    19022252<p class=MsoNormal>Again I repositioned the plot and the reflection tick marks.
    1903 The console contains the complete refinement results (some lines have been
    1904 trimmed).</p>
    1905 
    1906 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement
    1907 results:<br>
    1908 -----------------------------------------------------------------------------------------------------<br>
    1909 Number of function calls: 12<span style='mso-spacerun:yes'>  </span>Number of
    1910 observations:<span style='mso-spacerun:yes'>  </span>8546<span
    1911 style='mso-spacerun:yes'>  </span>Number of parameters:<span
    1912 style='mso-spacerun:yes'>  </span>40<br>
    1913 Refinement time =<span style='mso-spacerun:yes'>   </span>13.272s,<span
    1914 style='mso-spacerun:yes'>    </span>3.318s/cycle, for 4 cycles<br>
    1915 <span class=SpellE>wRp</span> =<span style='mso-spacerun:yes'>    </span>7.36%,
    1916 chi**2 =<span style='mso-spacerun:yes'>      </span>54212.2, reduced chi**2
    1917 =<span style='mso-spacerun:yes'>   </span>6.37<br>
    1918 <br>
    1919 Phases:<br>
    1920 Result for phase:<span style='mso-spacerun:yes'>  </span>PbSO4<br>
    1921 Reciprocal metric tensor:<br>
    1922 <span style='mso-spacerun:yes'> </span>names :<span
     2253The NXPbSO4.lst file contains the complete refinement results (some lines have
     2254been trimmed).</p>
     2255
     2256<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2257font-family:"Courier New";font-weight:normal'>Refinement results:<o:p></o:p></span></h2>
     2258
     2259<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2260font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
     2261
     2262<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2263font-family:"Courier New";font-weight:normal'><span
     2264style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>13<span
     2265style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
     2266style='mso-spacerun:yes'>  </span>8528<span style='mso-spacerun:yes'> 
     2267</span>Number of parameters:<span style='mso-spacerun:yes'>  </span>40<o:p></o:p></span></h2>
     2268
     2269<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2270font-family:"Courier New";font-weight:normal'><span
     2271style='mso-spacerun:yes'> </span>Refinement time =<span
     2272style='mso-spacerun:yes'>   </span>23.557s,<span style='mso-spacerun:yes'>   
     2273</span>5.889s/cycle, for 4 cycles<o:p></o:p></span></h2>
     2274
     2275<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2276font-family:"Courier New";font-weight:normal'><span
     2277style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
     2278=<span style='mso-spacerun:yes'>    </span>6.91%, chi**2 =<span
     2279style='mso-spacerun:yes'>      </span>47803.1, reduced chi**2 =<span
     2280style='mso-spacerun:yes'>   </span>5.63<o:p></o:p></span></h2>
     2281
     2282<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2283font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2284
     2285<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2286font-family:"Courier New";font-weight:normal'><span
     2287style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></h2>
     2288
     2289<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2290font-family:"Courier New";font-weight:normal'><span
     2291style='mso-spacerun:yes'> </span>Result for phase:<span
     2292style='mso-spacerun:yes'>  </span>PbSO4<o:p></o:p></span></h2>
     2293
     2294<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2295font-family:"Courier New";font-weight:normal'><span
     2296style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></h2>
     2297
     2298<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2299font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
     2300</span><span class=GramE>names :</span><span
    19232301style='mso-spacerun:yes'>            </span>A11<span
    19242302style='mso-spacerun:yes'>            </span>A22<span
     
    19262304style='mso-spacerun:yes'>            </span>A12<span
    19272305style='mso-spacerun:yes'>            </span>A13<span
    1928 style='mso-spacerun:yes'>      </span><span
    1929 style='mso-spacerun:yes'>      </span>A23<br>
    1930 <span style='mso-spacerun:yes'> </span>values:<span
    1931 style='mso-spacerun:yes'>    </span>0.013899931<span
    1932 style='mso-spacerun:yes'>    </span>0.034297294<span
    1933 style='mso-spacerun:yes'>    </span>0.020635291<span
     2306style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></h2>
     2307
     2308<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2309font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
     2310</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
     2311</span>0.013905146<span style='mso-spacerun:yes'>    </span>0.034308990<span
     2312style='mso-spacerun:yes'>    </span>0.020642804<span
    19342313style='mso-spacerun:yes'>    </span>0.000000000<span
    19352314style='mso-spacerun:yes'>    </span>0.000000000<span
    1936 style='mso-spacerun:yes'>    </span>0.000000000<br>
    1937 <span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
    1938 style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
    1939 </span>0.000000382<span style='mso-spacerun:yes'>    </span>0.000000955<span
    1940 style='mso-spacerun:yes'>    </span>0.000000578<br>
    1941 New unit cell:<br>
    1942 <span style='mso-spacerun:yes'> </span>names :<span
     2315style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></h2>
     2316
     2317<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2318font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
     2319</span><span class=SpellE><span class=GramE>esds</span></span><span
     2320class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
     2321style='mso-spacerun:yes'>    </span>0.000000343<span
     2322style='mso-spacerun:yes'>    </span>0.000000851<span
     2323style='mso-spacerun:yes'>    </span>0.000000517<span
     2324style='mso-spacerun:yes'>                                             </span><o:p></o:p></span></h2>
     2325
     2326<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2327font-family:"Courier New";font-weight:normal'><span
     2328style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></h2>
     2329
     2330<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2331font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
     2332</span><span class=GramE>names :</span><span
    19432333style='mso-spacerun:yes'>           </span>a<span
    19442334style='mso-spacerun:yes'>           </span>b<span
     
    19472337style='mso-spacerun:yes'>        </span>beta<span
    19482338style='mso-spacerun:yes'>       </span>gamma<span
    1949 style='mso-spacerun:yes'>      </span>Volume<br>
    1950 <span style='mso-spacerun:yes'> </span>values:<span
    1951 style='mso-spacerun:yes'>    </span>8.481910<span style='mso-spacerun:yes'>   
    1952 </span>5.399705<span style='mso-spacerun:yes'>    </span>6.961370<span
     2339style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></h2>
     2340
     2341<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2342font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
     2343</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
     2344</span>8.480320<span style='mso-spacerun:yes'>    </span>5.398785<span
     2345style='mso-spacerun:yes'>    </span>6.960103<span style='mso-spacerun:yes'>    
     2346</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
    19532347style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
    1954 </span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
    1955 style='mso-spacerun:yes'>     </span>318.829<br>
    1956 <span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
    1957 style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
    1958 </span>0.000117<span style='mso-spacerun:yes'>    </span>0.000075<span
    1959 style='mso-spacerun:yes'>    </span>0.000097<span
     2348</span>318.657<o:p></o:p></span></h2>
     2349
     2350<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2351font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
     2352</span><span class=SpellE><span class=GramE>esds</span></span><span
     2353class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
     2354style='mso-spacerun:yes'>    </span>0.000105<span style='mso-spacerun:yes'>   
     2355</span>0.000067<span style='mso-spacerun:yes'>    </span>0.000087<span
    19602356style='mso-spacerun:yes'>                                          
    1961 </span>0.008<br>
    1962 <br>
    1963 Atoms:<br>
    1964 <span style='mso-spacerun:yes'>  </span>name<span
    1965 style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
    1966 </span>y<span style='mso-spacerun:yes'>         </span>z<span
    1967 style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
    1968 style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
    1969 style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
    1970 </span>U22<span style='mso-spacerun:yes'>     </span>U33<span
    1971 style='mso-spacerun:yes'>     </span>U12<span style='mso-spacerun:yes'>    
    1972 </span>U13<span style='mso-spacerun:yes'>     </span>U23<br>
    1973 -------------------------------------------------------------------------------------------------------<br>
    1974 <span style='mso-spacerun:yes'> </span><span class=SpellE>Pb</span>(1)<span
    1975 style='mso-spacerun:yes'>     </span><span class=SpellE>Pb</span>:<br>
    1976 values:<span style='mso-spacerun:yes'>   </span>0.18745<span
    1977 style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
    1978 </span>0.16713<span style='mso-spacerun:yes'>   </span>1.000 0.01857<br>
    1979 sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    1980 </span>0.00008<span style='mso-spacerun:yes'>             </span>0.00012<span
    1981 style='mso-spacerun:yes'>         </span>0.00023<br>
    1982 <span style='mso-spacerun:yes'>  </span>S(2)<span
    1983 style='mso-spacerun:yes'>      </span>S:<br>
    1984 values:<span style='mso-spacerun:yes'>   </span>0.06448<span
    1985 style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
    1986 </span>0.68365<span style='mso-spacerun:yes'>   </span>1.000 0.00651<br>
    1987 sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    1988 </span>0.00031<span style='mso-spacerun:yes'>             </span>0.00042<span
    1989 style='mso-spacerun:yes'>         </span>0.00061<br>
    1990 <span style='mso-spacerun:yes'>  </span>O(3)<span
    1991 style='mso-spacerun:yes'>      </span>O:<br>
    1992 values:<span style='mso-spacerun:yes'>  </span>-0.09305<span
    1993 style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
    1994 </span>0.59559<span style='mso-spacerun:yes'>   </span>1.000 0.02160<br>
    1995 sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    1996 </span>0.00023<span style='mso-spacerun:yes'>             </span>0.00025<span
    1997 style='mso-spacerun:yes'>    </span><span
    1998 style='mso-spacerun:yes'>     </span>0.00052<br>
    1999 <span style='mso-spacerun:yes'>  </span>O(4)<span
    2000 style='mso-spacerun:yes'>      </span>O:<br>
    2001 values:<span style='mso-spacerun:yes'>   </span>0.19403<span
    2002 style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
    2003 </span>0.54251<span style='mso-spacerun:yes'>   </span>1.000 0.01468<br>
    2004 sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    2005 </span>0.00022<span style='mso-spacerun:yes'>             </span>0.00029<span
    2006 style='mso-spacerun:yes'>         </span>0.00048<br>
    2007 <span style='mso-spacerun:yes'>  </span>O(5)<span
    2008 style='mso-spacerun:yes'>      </span>O:<br>
    2009 values:<span style='mso-spacerun:yes'>   </span>0.08069<span
    2010 style='mso-spacerun:yes'>   </span>0.02720<span style='mso-spacerun:yes'>  
    2011 </span>0.80909<span style='mso-spacerun:yes'>   </span>1.000 0.01418<br>
    2012 sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    2013 </span>0.00014<span style='mso-spacerun:yes'>   </span>0.00020<span
    2014 style='mso-spacerun:yes'>   </span>0.00018<span
    2015 style='mso-spacerun:yes'>         </span>0.00033<br>
    2016 <br>
    2017 Phase:<span style='mso-spacerun:yes'>  </span>PbSO4<span
    2018 style='mso-spacerun:yes'>  </span>in histogram:<span style='mso-spacerun:yes'> 
    2019 </span>PWDR PBSO4.CWN: BANK1<br>
    2020 --------------------------------------------------------------------------------------------------------<br>
    2021 Final refinement RF, RF^2 = 4.08%, 6.29% on 198 reflections<br>
    2022 <br>
    2023 Hydrostatic/elastic strain:<br>
    2024 name<span style='mso-spacerun:yes'>  </span>:<span
     2357</span>0.007<o:p></o:p></span></h2>
     2358
     2359<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2360font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2361
     2362<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2363font-family:"Courier New";font-weight:normal'><span
     2364style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></h2>
     2365
     2366<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2367font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
     2368</span><span class=GramE>name</span><span style='mso-spacerun:yes'>     
     2369</span>x<span style='mso-spacerun:yes'>         </span>y<span
     2370style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
     2371</span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
     2372class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
     2373style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
     2374</span>U33<span style='mso-spacerun:yes'>     </span>U12<span
     2375style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
     2376</span>U23<o:p></o:p></span></h2>
     2377
     2378<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2379font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
     2380
     2381<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2382font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
     2383</span><span class=SpellE><span class=GramE>Pb</span></span><span class=GramE>(</span>1)<span
     2384style='mso-spacerun:yes'>     </span><span class=SpellE>Pb</span>:<o:p></o:p></span></h2>
     2385
     2386<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2387font-family:"Courier New";font-weight:normal'><span
     2388style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2389style='mso-spacerun:yes'>   </span>0.18751<span style='mso-spacerun:yes'>  
     2390</span>0.25000<span style='mso-spacerun:yes'>   </span>0.16722<span
     2391style='mso-spacerun:yes'>   </span>1.000 0.02078<o:p></o:p></span></h2>
     2392
     2393<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2394font-family:"Courier New";font-weight:normal'><span
     2395style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2396style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2397</span>0.00008<span style='mso-spacerun:yes'>             </span>0.00011<span
     2398style='mso-spacerun:yes'>         </span>0.00022<o:p></o:p></span></h2>
     2399
     2400<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2401font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
     2402</span><span class=GramE>S(</span>2)<span style='mso-spacerun:yes'>     
     2403</span>S:<o:p></o:p></span></h2>
     2404
     2405<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2406font-family:"Courier New";font-weight:normal'><span
     2407style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2408style='mso-spacerun:yes'>   </span>0.06462<span style='mso-spacerun:yes'>  
     2409</span>0.25000<span style='mso-spacerun:yes'>   </span>0.68334<span
     2410style='mso-spacerun:yes'>   </span>1.000 0.00773<o:p></o:p></span></h2>
     2411
     2412<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2413font-family:"Courier New";font-weight:normal'><span
     2414style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2415style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2416</span>0.00029<span style='mso-spacerun:yes'>             </span>0.00039<span
     2417style='mso-spacerun:yes'>         </span>0.00057<o:p></o:p></span></h2>
     2418
     2419<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2420font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
     2421</span><span class=GramE>O(</span>3)<span style='mso-spacerun:yes'>     
     2422</span>O:<o:p></o:p></span></h2>
     2423
     2424<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2425font-family:"Courier New";font-weight:normal'><span
     2426style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2427style='mso-spacerun:yes'>  </span>-0.09299<span style='mso-spacerun:yes'>  
     2428</span>0.25000<span style='mso-spacerun:yes'>   </span>0.59540<span
     2429style='mso-spacerun:yes'>   </span>1.000 0.02549<o:p></o:p></span></h2>
     2430
     2431<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2432font-family:"Courier New";font-weight:normal'><span
     2433style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2434style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2435</span>0.00022<span style='mso-spacerun:yes'>             </span>0.00024<span
     2436style='mso-spacerun:yes'>         </span>0.00050<o:p></o:p></span></h2>
     2437
     2438<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2439font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
     2440</span><span class=GramE>O(</span>4)<span style='mso-spacerun:yes'>     
     2441</span>O:<o:p></o:p></span></h2>
     2442
     2443<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2444font-family:"Courier New";font-weight:normal'><span
     2445style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2446style='mso-spacerun:yes'>   </span>0.19438<span style='mso-spacerun:yes'>  
     2447</span>0.25000<span style='mso-spacerun:yes'>   </span>0.54265<span
     2448style='mso-spacerun:yes'>   </span>1.000 0.01787<o:p></o:p></span></h2>
     2449
     2450<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2451font-family:"Courier New";font-weight:normal'><span
     2452style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2453style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2454</span>0.00021<span style='mso-spacerun:yes'>             </span>0.00027<span
     2455style='mso-spacerun:yes'>         </span>0.00045<o:p></o:p></span></h2>
     2456
     2457<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2458font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
     2459</span><span class=GramE>O(</span>5)<span style='mso-spacerun:yes'>     
     2460</span>O:<o:p></o:p></span></h2>
     2461
     2462<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2463font-family:"Courier New";font-weight:normal'><span
     2464style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2465style='mso-spacerun:yes'>   </span>0.08089<span style='mso-spacerun:yes'>  
     2466</span>0.02686<span style='mso-spacerun:yes'>   </span>0.80924<span
     2467style='mso-spacerun:yes'>   </span>1.000 0.01766<o:p></o:p></span></h2>
     2468
     2469<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2470font-family:"Courier New";font-weight:normal'><span
     2471style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2472style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2473</span>0.00013<span style='mso-spacerun:yes'>   </span>0.00019<span
     2474style='mso-spacerun:yes'>   </span>0.00017<span
     2475style='mso-spacerun:yes'>         </span>0.00031<o:p></o:p></span></h2>
     2476
     2477<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2478font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2479
     2480<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2481font-family:"Courier New";font-weight:normal'><span
     2482style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
     2483class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
     2484histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.CWN Bank 1<o:p></o:p></span></h2>
     2485
     2486<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2487font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
     2488
     2489<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2490font-family:"Courier New";font-weight:normal'><span
     2491style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.21%, 6.31% on
     2492198 reflections<o:p></o:p></span></h2>
     2493
     2494<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2495font-family:"Courier New";font-weight:normal'><span
     2496style='mso-spacerun:yes'> </span>Bragg intensity sum = 4.36e+05<o:p></o:p></span></h2>
     2497
     2498<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2499font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2500
     2501<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2502font-family:"Courier New";font-weight:normal'><span
     2503style='mso-spacerun:yes'> </span>Hydrostatic/elastic strain: <o:p></o:p></span></h2>
     2504
     2505<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2506font-family:"Courier New";font-weight:normal'><span
     2507style='mso-spacerun:yes'> </span><span class=GramE>name<span
     2508style='mso-spacerun:yes'>  </span>:</span><span
    20252509style='mso-spacerun:yes'>         </span>D11<span
    20262510style='mso-spacerun:yes'>         </span>D22<span
    2027 style='mso-spacerun:yes'>         </span>D33<br>
    2028 value : -0.00309215 -0.00804206 -0.00468287<br>
    2029 sig<span style='mso-spacerun:yes'>   </span>: 3.11453e-05 7.85973e-05
    2030 4.95176e-05<br>
    2031 <br>
    2032 Phase:<span style='mso-spacerun:yes'>  </span>PbSO4<span
    2033 style='mso-spacerun:yes'>  </span>in histogram:<span style='mso-spacerun:yes'> 
    2034 </span>PWDR PBSO4.XRA: BANK1<br>
    2035 ---------------------------------------------------------------------------------------------------------<br>
    2036 Final refinement RF, RF^2 = 100.00%, 100.00% on 384 reflections<br>
    2037 <br>
    2038 Size model:<span style='mso-spacerun:yes'>     </span>isotropic
    2039 equatorial:<span style='mso-spacerun:yes'>       </span>0.199, sig:<span
    2040 style='mso-spacerun:yes'>   </span>0.197 LG mix <span class=SpellE>coeff</span>.:<span
    2041 style='mso-spacerun:yes'>      </span>1.0000<br>
    2042 <br>
    2043 <span class=SpellE>Mustrain</span> model: isotropic equatorial:<span
    2044 style='mso-spacerun:yes'>      </span>1621.8, sig:<span
    2045 style='mso-spacerun:yes'>     </span>90.0 LG mix <span class=SpellE>coeff</span>.:<span
    2046 style='mso-spacerun:yes'>      </span>1.0000<br>
    2047 <br>
    2048 Histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.CWN: BANK1<span
    2049 style='mso-spacerun:yes'>  </span>histogram Id:<span style='mso-spacerun:yes'> 
    2050 </span>0<br>
    2051 ---------------------------------------------------------------------------------------------------------<br>
    2052 Final refinement <span class=SpellE>wRp</span> = 5.55% on 2723 observations in
    2053 this histogram<br>
    2054 Instrument type:<span style='mso-spacerun:yes'>  </span>Debye-Scherrer<br>
    2055 <br>
    2056 Sample Parameters:<br>
    2057 names :<span style='mso-spacerun:yes'>         </span>Scale<span
     2511style='mso-spacerun:yes'>         </span>D33<o:p></o:p></span></h2>
     2512
     2513<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2514font-family:"Courier New";font-weight:normal'><span
     2515style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
     2516style='mso-spacerun:yes'>   </span>5.144e-05<span style='mso-spacerun:yes'>  
     2517</span>0.0001387<span style='mso-spacerun:yes'>   </span>8.052e-05<o:p></o:p></span></h2>
     2518
     2519<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2520font-family:"Courier New";font-weight:normal'><span
     2521style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2522style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2523</span>4.895e-07<span style='mso-spacerun:yes'>   </span>1.236e-06<span
     2524style='mso-spacerun:yes'>   </span>7.712e-07<o:p></o:p></span></h2>
     2525
     2526<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2527font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2528
     2529<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2530font-family:"Courier New";font-weight:normal'><span
     2531style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
     2532class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
     2533histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.XRA Bank 1<o:p></o:p></span></h2>
     2534
     2535<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2536font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
     2537
     2538<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2539font-family:"Courier New";font-weight:normal'><span
     2540style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.48%, 8.32% on
     2541384 reflections<o:p></o:p></span></h2>
     2542
     2543<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2544font-family:"Courier New";font-weight:normal'><span
     2545style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.6e+06<o:p></o:p></span></h2>
     2546
     2547<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2548font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2549
     2550<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2551font-family:"Courier New";font-weight:normal'><span
     2552style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
     2553</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.24383,
     2554sig:<span style='mso-spacerun:yes'>  </span>0.1755 LG mix <span class=SpellE><span
     2555class=GramE>coeff</span></span><span class=GramE>.:</span><span
     2556style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
     2557
     2558<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2559font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2560
     2561<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2562font-family:"Courier New";font-weight:normal'><span
     2563style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
     2564isotropic equatorial:<span style='mso-spacerun:yes'>      </span>1753.9,
     2565sig:<span style='mso-spacerun:yes'>    </span>80.6 LG mix <span class=SpellE><span
     2566class=GramE>coeff</span></span><span class=GramE>.:</span><span
     2567style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
     2568
     2569<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2570font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2571
     2572<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2573font-family:"Courier New";font-weight:normal'><span
     2574style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
     2575</span>PWDR PBSO4.CWN Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
     2576</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></h2>
     2577
     2578<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2579font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
     2580
     2581<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2582font-family:"Courier New";font-weight:normal'><span
     2583style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2>
     2584
     2585<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2586font-family:"Courier New";font-weight:normal'><span
     2587style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
     2588= 5.07% on 2731 observations in this histogram<o:p></o:p></span></h2>
     2589
     2590<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2591font-family:"Courier New";font-weight:normal'><span
     2592style='mso-spacerun:yes'> </span>Other residuals: R = 4.18%, <span
     2593class=SpellE>Rb</span> = 4.20%, <span class=SpellE>wRb</span> = 4.88% <span
     2594class=SpellE>wRmin</span> = 1.90%<o:p></o:p></span></h2>
     2595
     2596<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2597font-family:"Courier New";font-weight:normal'><span
     2598style='mso-spacerun:yes'> </span>Instrument type:<span
     2599style='mso-spacerun:yes'>  </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></h2>
     2600
     2601<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2602font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2603
     2604<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2605font-family:"Courier New";font-weight:normal'><span
     2606style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2>
     2607
     2608<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2609font-family:"Courier New";font-weight:normal'><span
     2610style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
     2611style='mso-spacerun:yes'>         </span>Scale<span
    20582612style='mso-spacerun:yes'>    </span>Absorption<span
    20592613style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
    2060 style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><br>
    2061 values:<span style='mso-spacerun:yes'>     </span>8555.3713<span
     2614style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></h2>
     2615
     2616<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2617font-family:"Courier New";font-weight:normal'><span
     2618style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2619style='mso-spacerun:yes'>     </span>9063.9562<span
    20622620style='mso-spacerun:yes'>        </span>0.0000<span
    20632621style='mso-spacerun:yes'>        </span>0.0000<span
    2064 style='mso-spacerun:yes'>        </span>0.0000<br>
    2065 sig<span style='mso-spacerun:yes'>   </span>:<span
    2066 style='mso-spacerun:yes'>       </span>32.0092<br>
    2067 <br>
    2068 Instrument Parameters:<br>
    2069 names :<span style='mso-spacerun:yes'>         </span>Lam<span
    2070 style='mso-spacerun:yes'>        </span>Zero<span style='mso-spacerun:yes'>   
    2071 </span><span class=SpellE>Polariz</span>.<span
    2072 style='mso-spacerun:yes'>           </span>U<span
     2622style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></h2>
     2623
     2624<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2625font-family:"Courier New";font-weight:normal'><span
     2626style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2627style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
     2628</span>31.4611<span style='mso-spacerun:yes'>             </span><span
     2629style='mso-spacerun:yes'>                             </span><o:p></o:p></span></h2>
     2630
     2631<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2632font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2633
     2634<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2635font-family:"Courier New";font-weight:normal'><span
     2636style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2>
     2637
     2638<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2639font-family:"Courier New";font-weight:normal'><span
     2640style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
     2641style='mso-spacerun:yes'>         </span>Lam<span style='mso-spacerun:yes'>   
     2642</span><span class=SpellE>Polariz</span>.<span style='mso-spacerun:yes'>       
     2643</span>SH/L<span style='mso-spacerun:yes'>           </span>U<span
     2644style='mso-spacerun:yes'>           </span>V<span
     2645style='mso-spacerun:yes'>           </span>W<span
     2646style='mso-spacerun:yes'>           </span>X<o:p></o:p></span></h2>
     2647
     2648<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2649font-family:"Courier New";font-weight:normal'><span
     2650style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
     2651style='mso-spacerun:yes'>    </span>1.909000<span style='mso-spacerun:yes'>   
     2652</span>0.000000<span style='mso-spacerun:yes'>    </span>0.002000<span
     2653style='mso-spacerun:yes'>  </span>243.888154 -772.500296<span
     2654style='mso-spacerun:yes'>  </span>788.232160<span style='mso-spacerun:yes'>   
     2655</span>0.000000<o:p></o:p></span></h2>
     2656
     2657<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2658font-family:"Courier New";font-weight:normal'><span
     2659style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2660style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
     2661</span><span
     2662style='mso-spacerun:yes'>                                 </span>5.698494<span
     2663style='mso-spacerun:yes'>   </span>13.206780<span style='mso-spacerun:yes'>   
     2664</span>6.946070<span style='mso-spacerun:yes'>            </span><o:p></o:p></span></h2>
     2665
     2666<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2667font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2668
     2669<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2670font-family:"Courier New";font-weight:normal'><span
     2671style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2>
     2672
     2673<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2674font-family:"Courier New";font-weight:normal'><span
     2675style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
     2676style='mso-spacerun:yes'>           </span>Y<span
     2677style='mso-spacerun:yes'>        </span>Zero<o:p></o:p></span></h2>
     2678
     2679<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2680font-family:"Courier New";font-weight:normal'><span
     2681style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
     2682style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>  
     2683</span>-0.144397<o:p></o:p></span></h2>
     2684
     2685<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2686font-family:"Courier New";font-weight:normal'><span
     2687style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2688style='mso-spacerun:yes'>   </span>:<span
     2689style='mso-spacerun:yes'>                </span>0.001048<o:p></o:p></span></h2>
     2690
     2691<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2692font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2693
     2694<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2695font-family:"Courier New";font-weight:normal'><span
     2696style='mso-spacerun:yes'> </span>Background function:<span
     2697style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></h2>
     2698
     2699<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2700font-family:"Courier New";font-weight:normal'><span
     2701style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
     2702style='mso-spacerun:yes'>      </span>225.9<span style='mso-spacerun:yes'>    
     2703</span>35.87<span style='mso-spacerun:yes'>     </span>1.165<o:p></o:p></span></h2>
     2704
     2705<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2706font-family:"Courier New";font-weight:normal'><span
     2707style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2708style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
     2709</span>0.4873<span style='mso-spacerun:yes'>    </span>0.7957<span
     2710style='mso-spacerun:yes'>     </span>1.272<o:p></o:p></span></h2>
     2711
     2712<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2713font-family:"Courier New";font-weight:normal'><span
     2714style='mso-spacerun:yes'> </span>Background sums: empirical 1.06e+03, Debye 0,
     2715peaks 0, Total 1.06e+03<o:p></o:p></span></h2>
     2716
     2717<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2718font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2719
     2720<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2721font-family:"Courier New";font-weight:normal'><span
     2722style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
     2723</span>PWDR PBSO4.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
     2724</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>1<o:p></o:p></span></h2>
     2725
     2726<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2727font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
     2728
     2729<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2730font-family:"Courier New";font-weight:normal'><span
     2731style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2>
     2732
     2733<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2734font-family:"Courier New";font-weight:normal'><span
     2735style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
     2736= 10.80% on 5797 observations in this histogram<o:p></o:p></span></h2>
     2737
     2738<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2739font-family:"Courier New";font-weight:normal'><span
     2740style='mso-spacerun:yes'> </span>Other residuals: R = 8.17%, <span
     2741class=SpellE>Rb</span> = 8.17%, <span class=SpellE>wRb</span> = 10.95% <span
     2742class=SpellE>wRmin</span> = 4.88%<o:p></o:p></span></h2>
     2743
     2744<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2745font-family:"Courier New";font-weight:normal'><span
     2746style='mso-spacerun:yes'> </span>Instrument type:<span
     2747style='mso-spacerun:yes'>  </span>Bragg-Brentano<o:p></o:p></span></h2>
     2748
     2749<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2750font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2751
     2752<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2753font-family:"Courier New";font-weight:normal'><span
     2754style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2>
     2755
     2756<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2757font-family:"Courier New";font-weight:normal'><span
     2758style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
     2759style='mso-spacerun:yes'>         </span>Scale<span
     2760style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
     2761</span>Transparency<span style='mso-spacerun:yes'>    </span><span
     2762class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'>    </span><span
     2763class=SpellE>SurfRoughB</span><o:p></o:p></span></h2>
     2764
     2765<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2766font-family:"Courier New";font-weight:normal'><span
     2767style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2768style='mso-spacerun:yes'>       </span>10.1375<span
     2769style='mso-spacerun:yes'>       </span>74.6109<span
     2770style='mso-spacerun:yes'>        </span>0.0000<span
     2771style='mso-spacerun:yes'>        </span>0.0000<span
     2772style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></h2>
     2773
     2774<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2775font-family:"Courier New";font-weight:normal'><span
     2776style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2777style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
     2778</span>0.0318<span style='mso-spacerun:yes'>        </span>0.6693<span
     2779style='mso-spacerun:yes'>   </span><span
     2780style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></h2>
     2781
     2782<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2783font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2784
     2785<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2786font-family:"Courier New";font-weight:normal'><span
     2787style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2>
     2788
     2789<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2790font-family:"Courier New";font-weight:normal'><span
     2791style='mso-spacerun:yes'> </span><span class=GramE>names :</span>
     2792I(L2)/I(L1)<span style='mso-spacerun:yes'>    </span><span class=SpellE>Polariz</span>.<span
     2793style='mso-spacerun:yes'>        </span>SH/L<span
     2794style='mso-spacerun:yes'>           </span>U<o:p></o:p></span></h2>
     2795
     2796<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2797font-family:"Courier New";font-weight:normal'><span
     2798style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
     2799style='mso-spacerun:yes'>    </span>0.500000<span style='mso-spacerun:yes'>   
     2800</span>0.700000<span style='mso-spacerun:yes'>    </span>0.002000<span
     2801style='mso-spacerun:yes'>    </span>5.358953<o:p></o:p></span></h2>
     2802
     2803<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2804font-family:"Courier New";font-weight:normal'><span
     2805style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2806style='mso-spacerun:yes'>   </span>:<span
     2807style='mso-spacerun:yes'>                                       
     2808</span>0.813447<o:p></o:p></span></h2>
     2809
     2810<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2811font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2812
     2813<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2814font-family:"Courier New";font-weight:normal'><span
     2815style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2>
     2816
     2817<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2818font-family:"Courier New";font-weight:normal'><span
     2819style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
    20732820style='mso-spacerun:yes'>           </span>V<span
    20742821style='mso-spacerun:yes'>           </span>W<span
    20752822style='mso-spacerun:yes'>           </span>X<span
    2076 style='mso-spacerun:yes'>           </span>Y<span style='mso-spacerun:yes'> 
    2077 </span><br>
    2078 value :<span style='mso-spacerun:yes'>    </span>1.909000<span
    2079 style='mso-spacerun:yes'>   </span>-0.128689<span style='mso-spacerun:yes'>   
    2080 </span>0.000000<span style='mso-spacerun:yes'>  </span>279.279204
    2081 -763.938553<span style='mso-spacerun:yes'>  </span>750.528985<span
    2082 style='mso-spacerun:yes'>    </span>0.001000<span style='mso-spacerun:yes'>   
    2083 </span>0.001000<span style='mso-spacerun:yes'>  </span><br>
    2084 sig<span style='mso-spacerun:yes'>   </span>:<span
    2085 style='mso-spacerun:yes'>                </span>0.001134<span
    2086 style='mso-spacerun:yes'>                </span>7.041652<span
    2087 style='mso-spacerun:yes'>   </span>15.355314<span style='mso-spacerun:yes'>   
    2088 </span>7.638548<br>
    2089 <br>
    2090 Background function:<span style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><br>
    2091 value :<span style='mso-spacerun:yes'>      </span>190.9<span
    2092 style='mso-spacerun:yes'>    </span>0.7465 -0.002595<br>
    2093 sig<span style='mso-spacerun:yes'>   </span>:<span
    2094 style='mso-spacerun:yes'>      </span>1.147<span style='mso-spacerun:yes'>  
    2095 </span>0.03841 0.0002927<br>
    2096 <br>
    2097 Histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.XRA: BANK1<span
    2098 style='mso-spacerun:yes'>  </span>histogram Id:<span style='mso-spacerun:yes'> 
    2099 </span>1<br>
    2100 ---------------------------------------------------------------------------------------------------------<br>
    2101 Final refinement <span class=SpellE>wRp</span> = 11.26% on 5823 observations in
    2102 this histogram<br>
    2103 Instrument type:<span style='mso-spacerun:yes'>  </span>Bragg-Brentano<br>
    2104 <br>
    2105 Sample Parameters:<br>
    2106 names :<span style='mso-spacerun:yes'>         </span>Scale<span
    2107 style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
    2108 </span>Transparency<br>
    2109 values:<span style='mso-spacerun:yes'>        </span>9.8653<span
    2110 style='mso-spacerun:yes'>       </span>33.1555<span
    2111 style='mso-spacerun:yes'>        </span>0.0000<br>
    2112 sig<span style='mso-spacerun:yes'>   </span>:<span
    2113 style='mso-spacerun:yes'>        </span>0.0332<span
    2114 style='mso-spacerun:yes'>        </span>0.7352<br>
    2115 <br>
    2116 Instrument Parameters:<br>
    2117 names :<span style='mso-spacerun:yes'>        </span>Lam1<span
    2118 style='mso-spacerun:yes'>        </span>Lam2<span
    2119 style='mso-spacerun:yes'>        </span>Zero I(L2)/I(L1)<span
    2120 style='mso-spacerun:yes'>    </span><span class=SpellE>Polariz</span>.<span
    2121 style='mso-spacerun:yes'>           </span>U<span
    2122 style='mso-spacerun:yes'>           </span>V<span
    2123 style='mso-spacerun:yes'>           </span>W<span style='mso-spacerun:yes'>  
    2124 </span><br>
    2125 <span class=GramE>value :</span><span style='mso-spacerun:yes'>   
    2126 </span>1.540500<span style='mso-spacerun:yes'>    </span>1.544300<span
     2823style='mso-spacerun:yes'>           </span>Y<span
     2824style='mso-spacerun:yes'>        </span>Zero<o:p></o:p></span></h2>
     2825
     2826<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2827font-family:"Courier New";font-weight:normal'><span
     2828style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
     2829style='mso-spacerun:yes'>  </span>-22.386449<span style='mso-spacerun:yes'>  
     2830</span>12.608670<span style='mso-spacerun:yes'>    </span>0.000000<span
    21272831style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>   
    2128 </span>0.500000<span style='mso-spacerun:yes'>    </span>0.700000<span
    2129 style='mso-spacerun:yes'>   </span>-2.297447<span style='mso-spacerun:yes'>  
    2130 </span>-5.838506<span style='mso-spacerun:yes'>    </span>7.992602<span
    2131 style='mso-spacerun:yes'>   </span><br>
    2132 sig<span style='mso-spacerun:yes'>   </span>:<span
    2133 style='mso-spacerun:yes'>                                                               
    2134 </span>0.625559<span style='mso-spacerun:yes'>    </span>1.704050<span
    2135 style='mso-spacerun:yes'>    </span>0.647490<br>
    2136 <br>
    2137 Background function:<span style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><br>
    2138 value :<span style='mso-spacerun:yes'>      </span>103.9<span
    2139 style='mso-spacerun:yes'>   </span>-0.6181<span style='mso-spacerun:yes'>  
    2140 </span>0.01061<br>
    2141 sig<span style='mso-spacerun:yes'>   </span>:<span
    2142 style='mso-spacerun:yes'>      </span>1.381<span style='mso-spacerun:yes'>  
    2143 </span>0.04817 0.0003236<br>
    2144 <br>
    2145 ----------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
    2146 
    2147 <h2><span class=GramE>Step 10.</span> Fourier calculations and display</h2>
     2832</span>0.000000<o:p></o:p></span></h2>
     2833
     2834<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2835font-family:"Courier New";font-weight:normal'><span
     2836style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2837style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   
     2838</span>1.520339<span style='mso-spacerun:yes'>    </span>0.579480<span
     2839style='mso-spacerun:yes'>                                    </span><o:p></o:p></span></h2>
     2840
     2841<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2842font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
     2843
     2844<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2845font-family:"Courier New";font-weight:normal'><span
     2846style='mso-spacerun:yes'> </span>Background function:<span
     2847style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></h2>
     2848
     2849<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2850font-family:"Courier New";font-weight:normal'><span
     2851style='mso-spacerun:yes'> </span><span class=GramE>value :</span> <span
     2852style='mso-spacerun:yes'>     </span>118.1<span style='mso-spacerun:yes'>     
     2853</span>75.7<span style='mso-spacerun:yes'>     </span>59.92<o:p></o:p></span></h2>
     2854
     2855<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2856font-family:"Courier New";font-weight:normal'><span
     2857style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2858style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
     2859</span>0.9865<span style='mso-spacerun:yes'>    </span>0.9919<span
     2860style='mso-spacerun:yes'>     </span>1.618<o:p></o:p></span></h2>
     2861
     2862<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2863font-family:"Courier New";font-weight:normal'><span
     2864style='mso-spacerun:yes'> </span>Background sums: empirical 1.16e+05, Debye 0,
     2865peaks 0, Total 1.16e+05 <o:p></o:p></span></h2>
     2866
     2867<h2 style='margin-top:12.0pt;margin-right:0in;margin-bottom:12.0pt;margin-left:
     28680in'>Step 10. Fourier calculations and display</h2>
    21482869
    21492870<p class=MsoNormal>At the completion of the Rietveld refinement, one of the
     
    21542875
    21552876<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2156  id="Picture_x0020_12" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:492.75pt;
     2877 id="Picture_x0020_26" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:681.75pt;
    21572878 height:262.5pt;visibility:visible;mso-wrap-style:square'>
    21582879 <v:imagedata src="Combined%20refinement_files/image012.png" o:title=""/>
    2159 </v:shape><![endif]--><![if !vml]><img border=0 width=657 height=350
    2160 src="Combined%20refinement_files/image012.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
     2880</v:shape><![endif]--><![if !vml]><img width=909 height=350
     2881src="Combined%20refinement_files/image012.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
    21612882
    21622883<p class=MsoNormal>I’ve widened the window so you can see all the columns that
     
    21672888style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    21682889style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    2169 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2170 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2171 minor-latin'>Phases/PbSO4</span></b> from the <b style='mso-bidi-font-weight:
    2172 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    2173 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
    2174 data tree</span></b>. In the <b style='mso-bidi-font-weight:normal'><span
    2175 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2176 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fourier map
    2177 controls</span></b> section near the bottom, select <b style='mso-bidi-font-weight:
    2178 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    2179 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fobs</span></b>
    2180 for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2181 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2890<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2891mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2892Calibri;mso-bidi-theme-font:minor-latin'>Phases/PbSO4</span></b> from the <b
     2893style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2894mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2895Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. In the <b
     2896style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2897mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2898Calibri;mso-bidi-theme-font:minor-latin'>Fourier map controls</span></b>
     2899section near the bottom, select <b style='mso-bidi-font-weight:normal'><span
     2900style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2901mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2902minor-latin'>Fobs</span></b> for the <b style='mso-bidi-font-weight:normal'><span
     2903style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2904mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    21822905minor-latin'>Map type</span></b>.</p>
    21832906
     
    21852908style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    21862909style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    2187 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2188 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2189 minor-latin'>PWDR PBSO4.CWN: BANK1</span></b> for the <b style='mso-bidi-font-weight:
    2190 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    2191 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
    2192 set</span></b>.</p>
     2910<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2911mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2912Calibri;mso-bidi-theme-font:minor-latin'>PWDR PBSO4.CWN: BANK1</span></b> for
     2913the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2914mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2915Calibri;mso-bidi-theme-font:minor-latin'>Reflection set</span></b>.</p>
    21932916
    21942917<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
    21952918style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    2196 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
    2197 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2198 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2199 minor-latin'>Resolution</span></b> to <b style='mso-bidi-font-weight:normal'><span
    2200 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2201 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.5</span></b>.
    2202 This will mean that the map points will be 0.5A apart along all three axial
    2203 directions.</p>
     2919style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     2920<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2921mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2922Calibri;mso-bidi-theme-font:minor-latin'>Compute/Fourier map</span></b> from
     2923the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2924mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2925Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> menu. A map will
     2926immediately be calculated via fast Fourier transform techniques. If the project
     2927is saved, this map will be included in the project file. The console gives a
     2928few lines of output:</p>
     2929
     2930<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     2931
     2932<p class=MsoListParagraphCxSpMiddle><span style='font-size:8.0pt;font-family:
     2933"Courier New"'>Fourier map time: 0.0470 no. elements: 30720<o:p></o:p></span></p>
     2934
     2935<p class=MsoListParagraphCxSpMiddle><span style='font-size:8.0pt;font-family:
     2936"Courier New"'>Fobs computed: <span class=SpellE>rhomax</span> = 3.017 <span
     2937class=SpellE>rhomin</span> = -0.437 sigma = 0.285<o:p></o:p></span></p>
     2938
     2939<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     2940
     2941<p class=MsoListParagraphCxSpMiddle><span class=GramE>and</span> the plot shows
     2942the structure (4 atoms) and a green dot which is the highest density point in
     2943the map. NB: it might be hidden underneath at atom.</p>
    22042944
    22052945<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
    22062946style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    22072947style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    2208 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2209 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2210 minor-latin'>Compute/Fourier map</span></b> from the <b style='mso-bidi-font-weight:
    2211 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    2212 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
    2213 menu. A map will immediately be calculated via fast Fourier transform
    2214 techniques. If the project is saved, this map will be included in the project
    2215 file. The console gives a few lines of output:</p>
    2216 
    2217 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    2218 
    2219 <p class=MsoListParagraphCxSpMiddle><span style='font-size:8.0pt;font-family:
    2220 "Courier New"'>Fourier map time: 0.0500 no. elements: 25920<br>
    2221 Fobs computed: <span class=SpellE>rhomax</span> = 3.239 <span class=SpellE>rhomin</span>
    2222 = -0.474 sigma = 0.295 <o:p></o:p></span></p>
    2223 
    2224 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    2225 
    2226 <p class=MsoListParagraphCxSpMiddle><span class=GramE>and</span> the plot shows
    2227 the structure (4 atoms) and a blue dot which is the highest density point in
    2228 the map. <b style='mso-bidi-font-weight:normal'>NB</b>: it might be hidden
    2229 underneath at atom.</p>
    2230 
    2231 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
    2232 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    2233 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    2234 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2235 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2236 minor-latin'>Draw Options</span></b> in the <b style='mso-bidi-font-weight:
    2237 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    2238 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
    2239 data for PbSO4</span></b> window. Note the additional controls that have
    2240 appeared</p>
     2948<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2949mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2950Calibri;mso-bidi-theme-font:minor-latin'>Draw Options</span></b> in the <b
     2951style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2952mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2953Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
     2954window. Note the additional controls that have appeared</p>
    22412955
    22422956<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2243  id="Picture_x0020_13" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:274.5pt;
    2244  height:296.25pt;visibility:visible;mso-wrap-style:square'>
     2957 id="Picture_x0020_27" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:292.5pt;
     2958 height:363pt;visibility:visible;mso-wrap-style:square'>
    22452959 <v:imagedata src="Combined%20refinement_files/image013.png" o:title=""/>
    2246 </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=395
    2247 src="Combined%20refinement_files/image013.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
     2960</v:shape><![endif]--><![if !vml]><img width=390 height=484
     2961src="Combined%20refinement_files/image013.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
    22482962
    22492963<p class=MsoListParagraphCxSpMiddle>You can lower the contour level and then
    2250 rotate the drawing around (hold down left mouse button or the mouse wheel) to
    2251 see the neutron scattering density. It helps to reduce the van der Waals scale
    2252 to see the density underneath the atoms. You can also slide the structure (hold
     2964rotate the drawing around (hold down left mouse button or the mouse wheel) to see
     2965the neutron scattering density. It helps to reduce the van der Waals scale to
     2966see the density underneath the atoms. You can also slide the structure (hold
    22532967down right mouse button) to put it where the density is drawn and turning the
    22542968mouse wheel controls the camera distance (e.g. zoom).</p>
    2255 
    2256 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'>
    2257 <img border=0 width=620 height=534
    2258 src="Combined%20refinement_files/image015.jpg" v:shapes="Picture_x0020_14"></span></p>
    22592969
    22602970<p class=MsoListParagraphCxSpMiddle>Notice that the density (size of point –
     
    22642974
    22652975<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
    2266 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
     2976style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    22672977style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
    22682978let’s try the same thing for the x-ray data. Select the <b style='mso-bidi-font-weight:
    2269 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    2270 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
    2271 tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2272 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2273 minor-latin'>Phase data for PbSO4</span></b> window. Choose <b
    2274 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2275 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2276 minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> for the <b style='mso-bidi-font-weight:
    2277 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    2278 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
    2279 set</span></b>. Then select <b style='mso-bidi-font-weight:normal'><span
    2280 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2281 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Fourier
    2282 map</span></b> from the <b style='mso-bidi-font-weight:normal'><span
    2283 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2284 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
    2285 menu. A map will be immediately calculated; this will replace the neutron map
    2286 with the newly made x-ray map. If the project is saved then this map will be in
    2287 the project. The plot will be redrawn showing the atoms and a small blue dot.</p>
     2979normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2980minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2981mso-bidi-theme-font:minor-latin'>General</span></b> tab in <b style='mso-bidi-font-weight:
     2982normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2983minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2984mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> window. Choose
     2985<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2986mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2987Calibri;mso-bidi-theme-font:minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> for
     2988the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2989mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2990Calibri;mso-bidi-theme-font:minor-latin'>Reflection set</span></b>. Then select
     2991<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2992mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2993Calibri;mso-bidi-theme-font:minor-latin'>Compute/Fourier map</span></b> from
     2994the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2995mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2996Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> menu. A map will be
     2997immediately calculated; this will replace the neutron map with the newly made
     2998x-ray map. If the project is saved then this map will be in the project. The
     2999plot will be redrawn showing the atoms and a small green dot.</p>
    22883000
    22893001<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
    2290 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
     3002style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    22913003style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
    2292 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2293 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2294 minor-latin'>Draw Options</span></b> tab, adjust the <b style='mso-bidi-font-weight:
    2295 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    2296 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Contour
    2297 level</span></b> and move the drawing around to your liking.</p>
    2298 
    2299 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'>
    2300 <img border=0 width=620 height=532
    2301 src="Combined%20refinement_files/image017.jpg" v:shapes="Picture_x0020_15"></span></p>
     3004select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3005mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     3006Calibri;mso-bidi-theme-font:minor-latin'>Draw Options</span></b> tab, adjust
     3007the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3008mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     3009Calibri;mso-bidi-theme-font:minor-latin'>Contour level</span></b> and move the
     3010drawing around to your liking.</p>
    23023011
    23033012<p class=MsoListParagraphCxSpMiddle>This time only the <span class=SpellE>Pb</span>
    23043013atoms can be seen in the density map, the S atoms are barely visible at the
    2305 lowest contour level setting and the O atoms are invisible. This is also
    2306 expected based on the relative x-ray scattering power of these atoms; <span
    2307 class=SpellE>Pb</span> with 82 e<sup>-</sup> far <span class=SpellE>outscatters</span>
    2308 S (16 e<sup>-</sup>) and O (8 e<sup>-</sup>).</p>
     3014lower contour level setting and the O atoms are almost invisible. This is also
     3015expected based on the relative x-ray scattering power of these atoms; Pb with
     301682 e<sup>-</sup> far <span class=SpellE>outscatters</span> S (16 e<sup>-</sup>)
     3017and O (8 e<sup>-</sup>).</p>
    23093018
    23103019<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
  • Tutorials/CWCombined/Combined refinement_files/filelist.xml

    r1705 r1738  
    1616 <o:File HRef="image012.png"/>
    1717 <o:File HRef="image013.png"/>
    18  <o:File HRef="image014.png"/>
    19  <o:File HRef="image015.jpg"/>
    20  <o:File HRef="image016.png"/>
    21  <o:File HRef="image017.jpg"/>
    2218 <o:File HRef="filelist.xml"/>
    2319</xml>
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