Changeset 611


Ignore:
Timestamp:
May 11, 2012 10:31:06 AM (9 years ago)
Author:
vondreele
Message:
 
Location:
trunk/help
Files:
27 added
12 edited

Legend:

Unmodified
Added
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  • trunk/help/Laboratory X.htm

    r608 r611  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>13</o:Revision>
    26   <o:TotalTime>1436</o:TotalTime>
     25  <o:Revision>14</o:Revision>
     26  <o:TotalTime>1438</o:TotalTime>
    2727  <o:Created>2012-05-08T16:04:00Z</o:Created>
    28   <o:LastSaved>2012-05-09T16:08:00Z</o:LastSaved>
     28  <o:LastSaved>2012-05-09T18:01:00Z</o:LastSaved>
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     30  <o:Words>3124</o:Words>
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    3232  <o:Company>Argonne National Laboratory</o:Company>
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    1016973<div class=WordSection1>
    1017974
    1018 <h1><strong><span style='font-weight:normal'>Laboratory X-ray powder pattern
    1019 Rietveld refinement<o:p></o:p></span></strong></h1>
     975<h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder Data
     976- Fluroapatite</span><o:p></o:p></strong></h1>
    1020977
    1021978<p class=MsoNormal>In this tutorial you will refine the structure of <span
    1022979class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
    1023 using constant wavelength laboratory X-ray powder diffraction data. At the
    1024 completion of the refinement you will then prepare a drawing of the <span
    1025 class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with
    1026 four different kinds of atoms spread over seven different sites. The data was
    1027 taken on a conventional Bragg-Brentano powder diffractometer using <span
    1028 class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub>
    1029 radiation.</p>
     980using constant wavelength laboratory X-ray powder diffraction data. At the completion
     981of the refinement you will then prepare a drawing of the <span class=SpellE>fluoroapatite</span>
     982structure. The structure is hexagonal with four different kinds of atoms spread
     983over seven different sites. The data was taken on a conventional Bragg-Brentano
     984powder diffractometer using <span class=SpellE>CuK</span><sub><span
     985style='font-family:Symbol'>a</span></sub> radiation.</p>
    1030986
    1031987<p class=MsoNormal>If you have not done so already, <a
     
    1035991href="Neutron%20CW%20Powder%20Data.htm">CW Neutron powder</a> exercise first
    1036992before doing this one. Some things are covered there in more detail that we
    1037 will not cover here.<o:p></o:p></p>
    1038 
    1039 <h2>Step 1: read in the data file<o:p></o:p></h2>
    1040 
    1041 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l3 level1 lfo1'><![if !supportLists]><span
     993will not cover here.</p>
     994
     995<h2>Step 1: read in the data file</h2>
     996
     997<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
    1042998style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    1043999style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
     
    10451001mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    10461002minor-latin'>Data/Read powder data</span></b> menu item to read the data file
    1047 into GSAS-II. This read option is set to read any of the powder data formats (except
    1048 neutron TOF time map files) defined for GSAS (angles in <span class=SpellE>centidegrees</span>).
    1049 It will also read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1050 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1051 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
    1052 format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
    1053 style='mso-spacerun:yes'>  </span>Change the file directory to <b
     1003into GSAS-II. This read option is set to read any of the powder data formats
     1004(except neutron TOF time map files) defined for GSAS (angles in <span
     1005class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b
    10541006style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    10551007mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1056 minor-latin'>Exercises/<span class=SpellE>fluroapatite</span></span></b><span
    1057 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1058 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> to find the
    1059 file; you will need to change the file type to <b style='mso-bidi-font-weight:
    1060 normal'>All files (*.*)</b> to find the desired file.</span><o:p></o:p></p>
    1061 
    1062 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo1'><![if !supportLists]><span
     1008minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
     1009class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Change
     1010the file directory to <b style='mso-bidi-font-weight:normal'><span
     1011style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1012mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/<span
     1013class=SpellE>fluroapatite</span></span></b><span style='font-family:"Calibri","sans-serif";
     1014mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1015minor-latin'> to find the file; you will need to change the file type to <b
     1016style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
     1017file.</span></p>
     1018
     1019<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
    10631020style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    10641021style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    10791036style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    10801037mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1081 minor-latin'>Yes</span></b></span> button to proceed.<o:p></o:p></p>
    1082 
    1083 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l3 level1 lfo1'><![if !supportLists]><span
     1038minor-latin'>Yes</span></b></span> button to proceed.</p>
     1039
     1040<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
    10841041style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    10851042style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    10891046dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
    10901047"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1091 minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.<o:p></o:p></p>
     1048minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
    10921049
    10931050<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
     
    10951052mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
    10961053tree</span></b> window will have several entries and the plot window will show
    1097 the powder pattern<o:p></o:p></p>
     1054the powder pattern</p>
    10981055
    10991056<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
     
    11431100  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    11441101  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1145   mso-add-space:auto;text-align:center'>TYPE<o:p></o:p></p>
     1102  mso-add-space:auto;text-align:center'>TYPE</p>
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    11501107  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1151   mso-add-space:auto;text-align:center'>X<o:p></o:p></p>
     1108  mso-add-space:auto;text-align:center'>X</p>
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    11611118  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    11621119  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1163   mso-add-space:auto;text-align:center'>Z<o:p></o:p></p>
     1120  mso-add-space:auto;text-align:center'>Z</p>
    11641121  </td>
    11651122 </tr>
     
    11691126  padding:0in 5.4pt 0in 5.4pt'>
    11701127  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1171   mso-add-space:auto;text-align:center'><span class=SpellE>Ca</span><o:p></o:p></p>
     1128  mso-add-space:auto;text-align:center'><span class=SpellE>Ca</span></p>
    11721129  </td>
    11731130  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    11761133  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    11771134  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1178   mso-add-space:auto;text-align:center'>0.333333<o:p></o:p></p>
     1135  mso-add-space:auto;text-align:center'>0.333333</p>
    11791136  </td>
    11801137  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
     
    11831140  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    11841141  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1185   mso-add-space:auto;text-align:center'>0.666667<o:p></o:p></p>
     1142  mso-add-space:auto;text-align:center'>0.666667</p>
    11861143  </td>
    11871144  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
     
    11901147  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    11911148  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1192   mso-add-space:auto;text-align:center'>0. .001<o:p></o:p></p>
     1149  mso-add-space:auto;text-align:center'>0. .001</p>
    11931150  </td>
    11941151 </tr>
     
    12271184  padding:0in 5.4pt 0in 5.4pt'>
    12281185  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1229   mso-add-space:auto;text-align:center'>P<o:p></o:p></p>
     1186  mso-add-space:auto;text-align:center'>P</p>
    12301187  </td>
    12311188  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    12341191  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    12351192  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1236   mso-add-space:auto;text-align:center'>0.397<o:p></o:p></p>
     1193  mso-add-space:auto;text-align:center'>0.397</p>
    12371194  </td>
    12381195  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
     
    12411198  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    12421199  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1243   mso-add-space:auto;text-align:center'>0.367<o:p></o:p></p>
     1200  mso-add-space:auto;text-align:center'>0.367</p>
    12441201  </td>
    12451202  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
     
    12481205  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    12491206  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1250   mso-add-space:auto;text-align:center'>0.25<o:p></o:p></p>
     1207  mso-add-space:auto;text-align:center'>0.25</p>
    12511208  </td>
    12521209 </tr>
     
    12561213  padding:0in 5.4pt 0in 5.4pt'>
    12571214  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1258   mso-add-space:auto;text-align:center'>F<o:p></o:p></p>
     1215  mso-add-space:auto;text-align:center'>F</p>
    12591216  </td>
    12601217  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    12631220  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    12641221  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1265   mso-add-space:auto;text-align:center'>0.0<o:p></o:p></p>
     1222  mso-add-space:auto;text-align:center'>0.0</p>
    12661223  </td>
    12671224  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
     
    12701227  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    12711228  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1272   mso-add-space:auto;text-align:center'>0.0<o:p></o:p></p>
     1229  mso-add-space:auto;text-align:center'>0.0</p>
    12731230  </td>
    12741231  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
     
    12771234  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    12781235  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1279   mso-add-space:auto;text-align:center'>0.25<o:p></o:p></p>
     1236  mso-add-space:auto;text-align:center'>0.25</p>
    12801237  </td>
    12811238 </tr>
     
    12851242  padding:0in 5.4pt 0in 5.4pt'>
    12861243  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1287   mso-add-space:auto;text-align:center'>O<o:p></o:p></p>
     1244  mso-add-space:auto;text-align:center'>O</p>
    12881245  </td>
    12891246  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    12921249  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    12931250  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1294   mso-add-space:auto;text-align:center'>0.325<o:p></o:p></p>
     1251  mso-add-space:auto;text-align:center'>0.325</p>
    12951252  </td>
    12961253  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
     
    12991256  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13001257  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1301   mso-add-space:auto;text-align:center'>0.485<o:p></o:p></p>
     1258  mso-add-space:auto;text-align:center'>0.485</p>
    13021259  </td>
    13031260  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
     
    13061263  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13071264  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1308   mso-add-space:auto;text-align:center'>0.25<o:p></o:p></p>
     1265  mso-add-space:auto;text-align:center'>0.25</p>
    13091266  </td>
    13101267 </tr>
     
    13141271  padding:0in 5.4pt 0in 5.4pt'>
    13151272  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1316   mso-add-space:auto;text-align:center'>O<o:p></o:p></p>
     1273  mso-add-space:auto;text-align:center'>O</p>
    13171274  </td>
    13181275  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    13211278  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13221279  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1323   mso-add-space:auto;text-align:center'>0.591<o:p></o:p></p>
     1280  mso-add-space:auto;text-align:center'>0.591</p>
    13241281  </td>
    13251282  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
     
    13281285  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13291286  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1330   mso-add-space:auto;text-align:center'>0.469<o:p></o:p></p>
     1287  mso-add-space:auto;text-align:center'>0.469</p>
    13311288  </td>
    13321289  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
     
    13351292  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13361293  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1337   mso-add-space:auto;text-align:center'>0.25<o:p></o:p></p>
     1294  mso-add-space:auto;text-align:center'>0.25</p>
    13381295  </td>
    13391296 </tr>
     
    13431300  padding:0in 5.4pt 0in 5.4pt'>
    13441301  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1345   mso-add-space:auto;text-align:center'>O<o:p></o:p></p>
     1302  mso-add-space:auto;text-align:center'>O</p>
    13461303  </td>
    13471304  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    13501307  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13511308  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1352   mso-add-space:auto;text-align:center'>0.340<o:p></o:p></p>
     1309  mso-add-space:auto;text-align:center'>0.340</p>
    13531310  </td>
    13541311  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
     
    13571314  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13581315  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1359   mso-add-space:auto;text-align:center'>0.258<o:p></o:p></p>
     1316  mso-add-space:auto;text-align:center'>0.258</p>
    13601317  </td>
    13611318  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
     
    13641321  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13651322  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1366   mso-add-space:auto;text-align:center'>0.07<o:p></o:p></p>
     1323  mso-add-space:auto;text-align:center'>0.07</p>
    13671324  </td>
    13681325 </tr>
     
    13781335mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import Phase
    13791336GSAS.EXP
    1380 </span></b> The file selection dialog will still be set to the directory
    1381 the data was found; click on <b style='mso-bidi-font-weight:normal'><span
     1337</span></b> The file selection dialog will still be set to the
     1338directory the data was found; click on <b style='mso-bidi-font-weight:normal'><span
    13821339style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    13831340mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b>
     
    14321389normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    14331390minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
    1434 PWDR FAP.XRA: BANK 1</span></b> check box; the window will change again<o:p></o:p></p>
     1391PWDR FAP.XRA: BANK 1</span></b> check box; the window will change again</p>
    14351392
    14361393<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    14411398src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
    14421399
    1443 <p class=MsoNormal>We will return to this window later when we consider the effect
    1444 of crystallite size and mustrain broadening.</p>
     1400<p class=MsoNormal>We will return to this window later when we consider the
     1401effect of crystallite size and mustrain broadening.</p>
    14451402
    14461403<h2>Step 4: Adjust background parameterization</h2>
     
    15521509 a quote from the document or the summary of an interesting point. You can
    15531510 position the text box anywhere in the document. Use the Drawing Tools tab to
    1554  change the formatting of the pull quote text box.]</w:Sdt><o:p></o:p></p>
     1511 change the formatting of the pull quote text box.]</w:Sdt></p>
    15551512
    15561513<p class=MsoNormal><!--[if gte vml 1]><v:shapetype id="_x0000_t202"
     
    16111568    <div v:shape="Text_x0020_Box_x0020_2" style='padding:3.6pt 7.2pt 3.6pt 7.2pt'
    16121569    class=shape>
    1613     <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1614      id="Picture_x0020_19" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:125.25pt;
    1615      height:145.5pt;visibility:visible;mso-wrap-style:square'>
     1570    <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri","sans-serif";
     1571    mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;
     1572    mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;
     1573    mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;
     1574    mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1025"
     1575     type="#_x0000_t75" style='width:125.25pt;height:145.5pt;visibility:visible;
     1576     mso-wrap-style:square'>
    16161577     <v:imagedata src="Laboratory%20X_files/image006.png" o:title="" croptop="12233f"
    16171578      cropbottom="8083f" cropleft="21159f" cropright="21533f"/>
    16181579    </v:shape><![endif]--><![if !vml]><img width=167 height=194
    1619     src="Laboratory%20X_files/image012.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1580    src="Laboratory%20X_files/image007.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
    16201581    </div>
    16211582    <![if !mso]></td>
     
    16671628window. Do not be alarmed about how the <span class=SpellE>Rwp</span> jumps
    16681629around on the progress bar; that is a consequence of how the <span
    1669 class=SpellE>Levenberg</span>-Marquardt algorithm does a least squares minimization.
    1670 The result in the end is noticeably better than before (<span class=SpellE>Rwp</span>=11.4%)</p>
     1630class=SpellE>Levenberg</span>-Marquardt algorithm does a least squares
     1631minimization. The result in the end is noticeably better than before (<span
     1632class=SpellE>Rwp</span>=11.4%)</p>
    16711633
    16721634<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    16731635 id="Picture_x0020_21" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
    16741636 height:450pt;visibility:visible;mso-wrap-style:square'>
    1675  <v:imagedata src="Laboratory%20X_files/image015.png" o:title=""/>
     1637 <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/>
    16761638</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1677 src="Laboratory%20X_files/image015.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
     1639src="Laboratory%20X_files/image010.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
    16781640
    16791641<h2><span class=GramE>Step 8.</span> 4<sup>th</sup> Rietveld refinement</h2>
     
    16931655 id="Picture_x0020_22" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
    16941656 height:225pt;visibility:visible;mso-wrap-style:square'>
    1695  <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/>
     1657 <v:imagedata src="Laboratory%20X_files/image011.png" o:title=""/>
    16961658</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    1697 src="Laboratory%20X_files/image010.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
     1659src="Laboratory%20X_files/image011.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
    16981660
    16991661<p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span
     
    17081670 id="Picture_x0020_23" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:259.5pt;
    17091671 height:252pt;visibility:visible;mso-wrap-style:square'>
    1710  <v:imagedata src="Laboratory%20X_files/image011.png" o:title=""/>
     1672 <v:imagedata src="Laboratory%20X_files/image012.png" o:title=""/>
    17111673</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
    1712 src="Laboratory%20X_files/image011.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
     1674src="Laboratory%20X_files/image012.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
    17131675
    17141676<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     
    17171679coordinates</span></b> and <b style='mso-bidi-font-weight:normal'><span
    17181680style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1719 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U - thermal parameters</span></b>
    1720 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1721 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1722 minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
    1723 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1724 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
    1725 tab will show new <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'>refine</span></b>
     1681mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U - thermal
     1682parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span
     1683style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1684mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
     1685The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1686mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1687minor-latin'>Atoms</span></b> tab will show new <b style='mso-bidi-font-weight:
     1688normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1689minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
    17281690flags</p>
    17291691
     
    17311693 id="Picture_x0020_24" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
    17321694 height:225pt;visibility:visible;mso-wrap-style:square'>
    1733  <v:imagedata src="Laboratory%20X_files/image016.png" o:title=""/>
     1695 <v:imagedata src="Laboratory%20X_files/image013.png" o:title=""/>
    17341696</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    1735 src="Laboratory%20X_files/image016.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
     1697src="Laboratory%20X_files/image013.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
    17361698
    17371699<p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight:
     
    17471709 id="Picture_x0020_25" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
    17481710 height:450pt;visibility:visible;mso-wrap-style:square'>
    1749  <v:imagedata src="Laboratory%20X_files/image017.png" o:title=""/>
     1711 <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/>
    17501712</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1751 src="Laboratory%20X_files/image017.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
     1713src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
    17521714
    17531715<p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p>
     
    17561718 id="Picture_x0020_26" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
    17571719 height:225pt;visibility:visible;mso-wrap-style:square'>
    1758  <v:imagedata src="Laboratory%20X_files/image018.png" o:title=""/>
     1720 <v:imagedata src="Laboratory%20X_files/image015.png" o:title=""/>
    17591721</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    1760 src="Laboratory%20X_files/image018.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
     1722src="Laboratory%20X_files/image015.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
    17611723
    17621724<p class=MsoNormal>The refinement is now essentially complete. The console
     
    17811743Result for phase:<span style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><br>
    17821744Reciprocal metric tensor:<br>
    1783 <span style='mso-spacerun:yes'> </span>names :<span
    1784 style='mso-spacerun:yes'>            </span>A11<span
    1785 style='mso-spacerun:yes'>         </span><span
    1786 style='mso-spacerun:yes'>   </span>A22<span
     1745<span style='mso-spacerun:yes'> </span>names :<span style='mso-spacerun:yes'>  
     1746</span><span style='mso-spacerun:yes'>         </span>A11<span
     1747style='mso-spacerun:yes'>            </span>A22<span
    17871748style='mso-spacerun:yes'>            </span>A33<span
    17881749style='mso-spacerun:yes'>            </span>A12<span
     
    18021763New unit cell:<br>
    18031764<span style='mso-spacerun:yes'> </span>names :<span
    1804 style='mso-spacerun:yes'>           </span>a <span
    1805 style='mso-spacerun:yes'>          </span>b<span
     1765style='mso-spacerun:yes'>           </span>a<span
     1766style='mso-spacerun:yes'>           </span>b<span
    18061767style='mso-spacerun:yes'>           </span>c<span
    18071768style='mso-spacerun:yes'>       </span>alpha<span
     
    18181779style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
    18191780</span>0.000185<span style='mso-spacerun:yes'>               
    1820 </span>0.000041<span
    1821 style='mso-spacerun:yes'>                                           </span>0.008<br>
     1781</span>0.000041<span style='mso-spacerun:yes'>                          </span><span
     1782style='mso-spacerun:yes'>                 </span>0.008<br>
    18221783<br>
    18231784Atoms:<br>
     
    19631924 id="Picture_x0020_27" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:274.5pt;
    19641925 height:260.25pt;visibility:visible;mso-wrap-style:square'>
    1965  <v:imagedata src="Laboratory%20X_files/image019.png" o:title=""/>
     1926 <v:imagedata src="Laboratory%20X_files/image016.png" o:title=""/>
    19661927</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=347
    1967 src="Laboratory%20X_files/image019.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     1928src="Laboratory%20X_files/image016.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
    19681929
    19691930<p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b
     
    19751936 id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:413.25pt;
    19761937 height:339pt;visibility:visible;mso-wrap-style:square'>
    1977  <v:imagedata src="Laboratory%20X_files/image020.png" o:title="" croptop="4503f"
     1938 <v:imagedata src="Laboratory%20X_files/image017.png" o:title="" croptop="4503f"
    19781939  cropbottom="26149f" cropleft="46428f" cropright="4445f"/>
    19791940</v:shape><![endif]--><![if !vml]><img border=0 width=551 height=452
    1980 src="Laboratory%20X_files/image013.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
     1941src="Laboratory%20X_files/image018.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
    19811942
    19821943<p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight:
     
    19961957 id="Picture_x0020_30" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:450pt;
    19971958 height:225pt;visibility:visible;mso-wrap-style:square'>
    1998  <v:imagedata src="Laboratory%20X_files/image022.png" o:title=""/>
     1959 <v:imagedata src="Laboratory%20X_files/image019.png" o:title=""/>
    19991960</v:shape><![endif]--><![if !vml]><img border=0 width=600 height=300
    2000 src="Laboratory%20X_files/image022.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
     1961src="Laboratory%20X_files/image019.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    20011962
    20021963<p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight:
     
    20201981all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    20211982mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2022 minor-latin'>Draw Atoms</span></b>; double click the blank in the upper left corner
    2023 of the table. All atoms will be highlighted in dark gray. Then press <b
     1983minor-latin'>Draw Atoms</span></b>; double click the blank in the upper left
     1984corner of the table. All atoms will be highlighted in dark gray. Then press <b
    20241985style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    20251986mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     
    21232084style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    21242085mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
    2125 atom will be drawn as a brass colored polyhedron (with too many faces to be a tetrahedron
    2126 because a nearby <span class=SpellE>Ca</span> atom was included – this will be
    2127 fixed in a moment).</p>
     2086atom will be drawn as a brass colored polyhedron (with too many faces to be a
     2087tetrahedron because a nearby <span class=SpellE>Ca</span> atom was included –
     2088this will be fixed in a moment).</p>
    21282089
    21292090<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    21972158 id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:339.75pt;
    21982159 height:245.25pt;visibility:visible;mso-wrap-style:square'>
    2199  <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/>
     2160 <v:imagedata src="Laboratory%20X_files/image020.png" o:title=""/>
    22002161</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=327
    2201 src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
     2162src="Laboratory%20X_files/image020.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
    22022163
    22032164<p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is
     
    22282189 id="Picture_x0020_288" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:436.5pt;
    22292190 height:372pt;visibility:visible;mso-wrap-style:square'>
    2230  <v:imagedata src="Laboratory%20X_files/image023.png" o:title="" croptop="5394f"
     2191 <v:imagedata src="Laboratory%20X_files/image021.png" o:title="" croptop="5394f"
    22312192  cropbottom="23471f" cropleft="7248f" cropright="43454f"/>
    22322193</v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496
    2233 src="Laboratory%20X_files/image024.jpg" v:shapes="Picture_x0020_288"><![endif]></span></p>
     2194src="Laboratory%20X_files/image022.jpg" v:shapes="Picture_x0020_288"><![endif]></span></p>
    22342195
    22352196<h2><span class=GramE>Step 10.</span> Calculate bond distances and angles</h2>
    22362197
    2237 <p class=MsoNormal>GSAS-II will compute all the distances and angles among all the
    2238 atoms you select in the Atoms table with controls on the range of atom-atom
     2198<p class=MsoNormal>GSAS-II will compute all the distances and angles among all
     2199the atoms you select in the Atoms table with controls on the range of atom-atom
    22392200distances to consider either globally or by atom type. </p>
    22402201
    2241 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo5'><![if !supportLists]><span
     2202<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
    22422203style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    22432204style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>To
     
    22492210minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p>
    22502211
    2251 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo5'><![if !supportLists]><span
     2212<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
    22522213style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    22532214style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    22592220in the same way with the Ctrl key down; all will be highlighted in dark gray.</p>
    22602221
    2261 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo5'><![if !supportLists]><span
     2222<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
    22622223style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    22632224style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    22722233 id="Picture_x0020_289" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt;
    22732234 height:193.5pt;visibility:visible;mso-wrap-style:square'>
    2274  <v:imagedata src="Laboratory%20X_files/image025.png" o:title=""/>
     2235 <v:imagedata src="Laboratory%20X_files/image023.png" o:title=""/>
    22752236</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258
    2276 src="Laboratory%20X_files/image025.png" v:shapes="Picture_x0020_289"><![endif]></span></p>
     2237src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_289"><![endif]></span></p>
    22772238
    22782239<p class=MsoNormal style='margin-left:.25in'>Here you have individual controls
     
    22842245style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    22852246mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2286 minor-latin'>Angle search factors</span></b> may be too large for this case. Change
    2287 both to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2288 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2289 minor-latin'>0.8</span></b> and press <b style='mso-bidi-font-weight:normal'><span
    2290 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2291 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
    2292 GSAS-II will then display on the console formatted tables of individual atom
    2293 distances and angles with <span class=SpellE>esds</span> as appropriate for the
    2294 two <span class=SpellE>Ca</span> atoms and the P atom.</p>
     2247minor-latin'>Angle search factors</span></b> may be too large for this case.
     2248Change both to <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2249"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2250minor-latin;mso-bidi-theme-font:minor-latin'>0.8</span></b> and press <b
     2251style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2252mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2253minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted
     2254tables of individual atom distances and angles with <span class=SpellE>esds</span>
     2255as appropriate for the two <span class=SpellE>Ca</span> atoms and the P atom.</p>
    22952256
    22962257<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br>
     
    23102271</span>X ,<span style='mso-spacerun:yes'>    </span>Y ,<span
    23112272style='mso-spacerun:yes'>    </span>Z<span
    2312 style='mso-spacerun:yes'>               </span>( 2) <span
    2313 style='mso-spacerun:yes'>   </span>X-Y,<span style='mso-spacerun:yes'>   
     2273style='mso-spacerun:yes'>               </span>( 2)<span
     2274style='mso-spacerun:yes'>    </span>X-Y,<span style='mso-spacerun:yes'>   
    23142275</span>X ,1/2+Z<br>
    23152276<span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
     
    23232284style='mso-spacerun:yes'>    </span>Z<span
    23242285style='mso-spacerun:yes'>               </span>( 6)<span
    2325 style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'>  
    2326 </span>Y-X,1/2+Z<br>
     2286style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'> 
     2287</span><span style='mso-spacerun:yes'> </span>Y-X,1/2+Z<br>
    23272288<br>
    23282289<br>
     
    24032364class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>F4<span
    24042365style='mso-spacerun:yes'>          </span>O6<span
    2405 style='mso-spacerun:yes'>          </span>O7<span
    2406 style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
     2366style='mso-spacerun:yes'>          </span>O7 <span
     2367style='mso-spacerun:yes'>         </span><span class=SpellE>O7</span><span
    24072368style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><br>
    24082369<span style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
     
    24422403style='mso-spacerun:yes'>  </span>P3<span style='mso-spacerun:yes'> 
    24432404</span>at<span style='mso-spacerun:yes'>   </span>0.39688(20) 0.36762(19)<span
    2444 style='mso-spacerun:yes'>        </span>0.25<br>
     2405style='mso-spacerun:yes'>      </span><span
     2406style='mso-spacerun:yes'>  </span>0.25<br>
    24452407********************************************************************************<br>
    24462408<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
     
    24762438and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    24772439mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2478 minor-latin'>Angle</span></b> <span class=SpellE>Ca</span> radii to 2.1 and 1.9,
    2479 respectively, gave</p>
     2440minor-latin'>Angle</span></b> <span class=SpellE>Ca</span> radii to 2.1 and
     24411.9, respectively, gave</p>
    24802442
    24812443<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br>
     
    25242486</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
    25252487class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
    2526 style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
     2488style='mso-spacerun:yes'>      </span><span
     2489style='mso-spacerun:yes'>    </span><span class=SpellE>O5</span><span
    25272490style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
    25282491style='mso-spacerun:yes'>          </span>O6<span
     
    25972560</span>2.3441(26)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
    25982561style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
    2599 </span>77.52(11)<span style='mso-spacerun:yes'>   </span>141.11(28)<br>
     2562</span>77.52(11)<span style='mso-spacerun:yes'>  </span><span
     2563style='mso-spacerun:yes'> </span>141.11(28)<br>
    26002564<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    26012565</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
     
    26242588style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    26252589</span>1.5668(3)<span style='mso-spacerun:yes'>     </span>110.3(5)<br>
    2626 <span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'> 
    2627 </span><span style='mso-spacerun:yes'>    </span>[ 0 0 0]<span
    2628 style='mso-spacerun:yes'>  </span>+(<span style='mso-spacerun:yes'>  
    2629 </span>1)<span style='mso-spacerun:yes'>  </span>1.5161(26)<span
    2630 style='mso-spacerun:yes'>   </span>110.23(29)<span style='mso-spacerun:yes'> 
    2631 </span>108.59(29)<br>
     2590<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
     2591</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
     2592style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
     2593</span>1.5161(26)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
     2594style='mso-spacerun:yes'>  </span>108.59(29)<br>
    26322595<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    26332596</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
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