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Jul 28, 2016 2:18:10 PM (7 years ago)
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vondreele
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  • Tutorials/TOF Charge Flipping/Charge Flipping with TOF single crystal data in GSASII.htm

    r1745 r2390  
    2525  <o:Author>vondreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>8</o:Revision>
    28   <o:TotalTime>612</o:TotalTime>
     27  <o:Revision>9</o:Revision>
     28  <o:TotalTime>613</o:TotalTime>
    2929  <o:Created>2015-02-20T14:49:00Z</o:Created>
    30   <o:LastSaved>2015-03-20T13:41:00Z</o:LastSaved>
     30  <o:LastSaved>2016-07-28T18:56:00Z</o:LastSaved>
    3131  <o:Pages>1</o:Pages>
    32   <o:Words>2186</o:Words>
    33   <o:Characters>12463</o:Characters>
     32  <o:Words>2185</o:Words>
     33  <o:Characters>12459</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    3535  <o:Lines>103</o:Lines>
    3636  <o:Paragraphs>29</o:Paragraphs>
    37   <o:CharactersWithSpaces>14620</o:CharactersWithSpaces>
    38   <o:Version>15.00</o:Version>
     37  <o:CharactersWithSpaces>14615</o:CharactersWithSpaces>
     38  <o:Version>16.00</o:Version>
    3939 </o:DocumentProperties>
    4040</xml><![endif]-->
    … …  
    4848<!--[if gte mso 9]><xml>
    4949 <w:WordDocument>
    50   <w:Zoom>116</w:Zoom>
    5150  <w:SpellingState>Clean</w:SpellingState>
    5251  <w:GrammarState>Clean</w:GrammarState>
    … …  
    653652        mso-font-charset:1;
    654653        mso-generic-font-family:roman;
    655         mso-font-format:other;
    656654        mso-font-pitch:variable;
    657655        mso-font-signature:0 0 0 0 0 0;}
    … …  
    965963        mso-hansi-font-family:"Courier New";
    966964        mso-bidi-font-family:"Courier New";}
     965p.msonormal0, li.msonormal0, div.msonormal0
     966        {mso-style-name:msonormal;
     967        mso-style-noshow:yes;
     968        mso-style-priority:99;
     969        mso-style-unhide:no;
     970        mso-margin-top-alt:auto;
     971        margin-right:0in;
     972        mso-margin-bottom-alt:auto;
     973        margin-left:0in;
     974        mso-pagination:widow-orphan;
     975        font-size:12.0pt;
     976        font-family:"Times New Roman",serif;
     977        mso-fareast-font-family:"Times New Roman";
     978        mso-fareast-theme-font:minor-fareast;}
    967979span.TitleChar
    968980        {mso-style-name:"Title Char";
    … …  
    11691181<p class=MsoNormal>In this exercise you will use GSAS-II to solve the structure
    11701182of <span class=SpellE>rubrene</span> (C<sub>42</sub>H<sub>28</sub>) from single
    1171 crystal neutron data via charge flipping. <span class=SpellE>Rubrene</span> is
    1172 of interest as a molecular semiconductor. It crystallizes in the space group <span
     1183crystal neutron data via charge flipping. <span class=SpellE>Rubrene</span> is of
     1184interest as a molecular semiconductor. It crystallizes in the space group <span
    11731185class=SpellE>Cmca</span> with the lattice parameters a=26.798Å, b=7.1618Å,
    11741186c=14.1942Å, Z=4. Thus, the molecule is sited on a special position with 2/m
    … …  
    12131225  o:title=""/>
    12141226</v:shape><![endif]--><![if !vml]><img width=400 height=250
    1215 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image002.gif"
     1227src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image073.gif"
    12161228v:shapes="_x0000_i1059"><![endif]></span></p>
    12171229
    … …  
    12241236  o:title=""/>
    12251237</v:shape><![endif]--><![if !vml]><img width=854 height=500
    1226 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image004.gif"
     1238src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image074.gif"
    12271239v:shapes="Picture_x0020_2"><![endif]></span></p>
    12281240
    … …  
    12401252  o:title=""/>
    12411253</v:shape><![endif]--><![if !vml]><img width=334 height=237
    1242 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image006.gif"
     1254src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image075.gif"
    12431255v:shapes="Picture_x0020_3"><![endif]></span></p>
    12441256
    … …  
    12751287the directory <b style='mso-bidi-font-weight:normal'><span style='font-family:
    12761288"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1277 minor-latin'>exercises/TOF Charge Flipping</span></b> and select the file <span
     1289minor-latin'>TOF Charge Flipping/data</span></b> and select the file <span
    12781290class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    12791291"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    … …  
    12891301  o:title=""/>
    12901302</v:shape><![endif]--><![if !vml]><img width=477 height=354
    1291 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image008.gif"
     1303src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image076.gif"
    12921304v:shapes="Picture_x0020_4"><![endif]></span></p>
    12931305
    1294 <p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1295 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1296 mso-hansi-theme-font:minor-latin'>Yes</span></b></span>; another popup will
    1297 appear offering you the chance to change the name. Press <b style='mso-bidi-font-weight:
     1306<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     1307style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1308mso-hansi-theme-font:minor-latin'>Yes</span></b>; another popup will appear
     1309offering you the chance to change the name. Press <b style='mso-bidi-font-weight:
    12981310normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    12991311minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>, a new popup
    … …  
    13061318  o:title=""/>
    13071319</v:shape><![endif]--><![if !vml]><img width=320 height=310
    1308 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image010.gif"
     1320src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image077.gif"
    13091321v:shapes="Picture_x0020_5"><![endif]></span></p>
    13101322
    … …  
    13241336  o:title=""/>
    13251337</v:shape><![endif]--><![if !vml]><img width=700 height=600
    1326 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image012.gif"
     1338src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image078.gif"
    13271339v:shapes="Picture_x0020_6"><![endif]></span></p>
    13281340
    … …  
    13431355  cropright="9449f"/>
    13441356</v:shape><![endif]--><![if !vml]><img width=595 height=509
    1345 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image014.jpg"
     1357src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image079.jpg"
    13461358v:shapes="Picture_x0020_1"><![endif]></span></p>
    13471359
    … …  
    13751387  o:title=""/>
    13761388</v:shape><![endif]--><![if !vml]><img width=652 height=500
    1377 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image016.gif"
     1389src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image080.gif"
    13781390v:shapes="Picture_x0020_8"><![endif]></span></p>
    13791391
    … …  
    13831395reflection sets</span></b> button; a <b style='mso-bidi-font-weight:normal'><span
    13841396style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1385 mso-hansi-theme-font:minor-latin'>Use data</span></b> popup will appear. You
    1386 will want to use all the HKLF data sets; press <b style='mso-bidi-font-weight:
    1387 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1388 minor-latin;mso-hansi-theme-font:minor-latin'>Set All</span> </b>and press <b
     1397mso-hansi-theme-font:minor-latin'>Use data</span></b> popup will appear. You will
     1398want to use all the HKLF data sets; press <b style='mso-bidi-font-weight:normal'><span
     1399style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1400mso-hansi-theme-font:minor-latin'>Set All</span> </b>and press <b
    13891401style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13901402mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
    … …  
    14221434  o:title=""/>
    14231435</v:shape><![endif]--><![if !vml]><img width=689 height=500
    1424 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image018.gif"
     1436src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image081.gif"
    14251437v:shapes="Picture_x0020_9"><![endif]></span></p>
    14261438
    … …  
    14491461  o:title=""/>
    14501462</v:shape><![endif]--><![if !vml]><img width=500 height=300
    1451 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image020.gif"
     1463src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image082.gif"
    14521464v:shapes="Picture_x0020_10"><![endif]></span></p>
    14531465
    … …  
    14631475  o:title="" croptop="9820f" cropbottom="18705f" cropleft="43453f" cropright="6999f"/>
    14641476</v:shape><![endif]--><![if !vml]><img width=576 height=487
    1465 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image022.jpg"
     1477src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image083.jpg"
    14661478v:shapes="Picture_x0020_11"><![endif]></span></p>
    14671479
    … …  
    15301542</v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout;position:
    15311543absolute;z-index:251660288;margin-left:272px;margin-top:251px;width:32px;
    1532 height:51px'><img width=32 height=51
    1533 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image023.gif"
     1544height:50px'><img width=32 height=50
     1545src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image084.gif"
    15341546v:shapes="Straight_x0020_Arrow_x0020_Connector_x0020_38"></span><![endif]><!--[if gte vml 1]><v:shape
    15351547 id="Straight_x0020_Arrow_x0020_Connector_x0020_37" o:spid="_x0000_s1026"
    … …  
    15751587 <o:lock v:ext="edit" shapetype="f"/>
    15761588</v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout;position:
    1577 absolute;z-index:251659264;margin-left:292px;margin-top:203px;width:40px;
     1589absolute;z-index:251659264;margin-left:292px;margin-top:202px;width:40px;
    15781590height:27px'><img width=40 height=27
    1579 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image024.gif"
     1591src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image085.gif"
    15801592v:shapes="Straight_x0020_Arrow_x0020_Connector_x0020_37"></span><![endif]><span
    15811593style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12"
    … …  
    15851597  o:title="" croptop="2195f" cropbottom="27669f" cropleft="17163f" cropright="33289f"/>
    15861598</v:shape><![endif]--><![if !vml]><img width=573 height=466
    1587 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image026.jpg"
     1599src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image086.jpg"
    15881600v:shapes="Picture_x0020_12"><![endif]></span></p>
    15891601
    … …  
    15971609  o:title=""/>
    15981610</v:shape><![endif]--><![if !vml]><img width=500 height=300
    1599 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image028.gif"
     1611src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image087.gif"
    16001612v:shapes="Picture_x0020_13"><![endif]></span></p>
    16011613
    … …  
    16321644normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16331645minor-latin;mso-hansi-theme-font:minor-latin'>dcent</span></b></span> (distance
    1634 from center of the cell) beforehand. After a pause while it sorts out the unique
    1635 peaks, it will highlight them in the table and display the picked ones in green
    1636 on the plot. In this case they will probably be scattered about the unit cell
    1637 and not make a continuous molecule, but they are largely clustered around the
    1638 unit cell center. My plot looked like this when I was done.</p>
     1646from center of the cell) beforehand. After a pause while it sorts out the
     1647unique peaks, it will highlight them in the table and display the picked ones
     1648in green on the plot. In this case they will probably be scattered about the
     1649unit cell and not make a continuous molecule, but they are largely clustered
     1650around the unit cell center. My plot looked like this when I was done.</p>
    16391651
    16401652<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    16451657  cropright="13675f"/>
    16461658</v:shape><![endif]--><![if !vml]><img width=573 height=486
    1647 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image030.jpg"
     1659src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image088.jpg"
    16481660v:shapes="Picture_x0020_27"><![endif]></span></p>
    16491661
    … …  
    16571669  o:title=""/>
    16581670</v:shape><![endif]--><![if !vml]><img width=500 height=581
    1659 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image032.gif"
     1671src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image089.gif"
    16601672v:shapes="Picture_x0020_15"><![endif]></span></p>
    16611673
    … …  
    16721684  cropright="12584f"/>
    16731685</v:shape><![endif]--><![if !vml]><img width=576 height=492
    1674 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image034.jpg"
     1686src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image090.jpg"
    16751687v:shapes="Picture_x0020_16"><![endif]></span></p>
    16761688
    … …  
    16841696  o:title=""/>
    16851697</v:shape><![endif]--><![if !vml]><img width=700 height=469
    1686 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image036.gif"
     1698src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image091.gif"
    16871699v:shapes="Picture_x0020_17"><![endif]></span></p>
    16881700
    … …  
    17201732  o:title=""/>
    17211733</v:shape><![endif]--><![if !vml]><img width=700 height=300
    1722 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image038.gif"
     1734src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image092.gif"
    17231735v:shapes="Picture_x0020_18"><![endif]></span></p>
    17241736
    … …  
    17431755  cropright="12587f"/>
    17441756</v:shape><![endif]--><![if !vml]><img width=576 height=488
    1745 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image040.jpg"
     1757src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image093.jpg"
    17461758v:shapes="Picture_x0020_19"><![endif]></span></p>
    17471759
    … …  
    17551767  o:title=""/>
    17561768</v:shape><![endif]--><![if !vml]><img width=700 height=469
    1757 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image042.gif"
     1769src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image094.gif"
    17581770v:shapes="Picture_x0020_20"><![endif]></span></p>
    17591771
    … …  
    17661778style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17671779mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
    1768 You are asked if you really want to do this, press <span class=GramE><b
    1769 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1770 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b></span>.
    1771 The atoms are then renamed in numeric order.</p>
     1780You are asked if you really want to do this, press <b style='mso-bidi-font-weight:
     1781normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1782minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>. The atoms are
     1783then renamed in numeric order.</p>
    17721784
    17731785<h2>Step 7. Refinement</h2>
    17741786
    1775 <p class=MsoNormal>Since the structure is complete, we can do the full
    1776 refinement. Select the <b style='mso-bidi-font-weight:normal'><span
    1777 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1778 mso-hansi-theme-font:minor-latin'>Controls</span></b> item from the GSAS-II
    1779 data tree. Unset the <b style='mso-bidi-font-weight:normal'><span
    1780 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1781 mso-hansi-theme-font:minor-latin'>Refine HKLF as F^2</span></b> box and enter <b
    1782 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1783 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>3.0</span></b>
    1784 for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1785 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Min <span
    1786 class=SpellE>obs</span>/sig</span></b>. This makes the least squares refine on <span
    1787 class=SpellE><span class=GramE>F<sub>o</sub></span></span> with 3&#963; cutoff
    1788 on <span class=SpellE>F<sub>o</sub></span>. From the main GSAS-II data tree
    1789 menu do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1790 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>;
    1791 this will do the 1<sup>st</sup> least squares refinement varying only the data
    1792 set scale factors. A progress bar popup will appear showing the residuals as
    1793 the refinement proceeds. When done, a small popup will appear with the final
     1787<p class=MsoNormal>Since the structure is complete, we can do the full refinement.
     1788Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1789"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1790minor-latin'>Controls</span></b> item from the GSAS-II data tree. Unset the <b
     1791style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1792mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine HKLF
     1793as F^2</span></b> box and enter <b style='mso-bidi-font-weight:normal'><span
     1794style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1795mso-hansi-theme-font:minor-latin'>3.0</span></b> for <b style='mso-bidi-font-weight:
     1796normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1797minor-latin;mso-hansi-theme-font:minor-latin'>Min <span class=SpellE>obs</span>/sig</span></b>.
     1798This makes the least squares refine on <span class=SpellE>F<sub>o</sub></span>
     1799with 3&#963; cutoff on <span class=SpellE>F<sub>o</sub></span>. From the main
     1800GSAS-II data tree menu do <b style='mso-bidi-font-weight:normal'><span
     1801style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1802mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; this will do the
     18031<sup>st</sup> least squares refinement varying only the data set scale
     1804factors. A progress bar popup will appear showing the residuals as the
     1805refinement proceeds. When done, a small popup will appear with the final
    17941806residual; press <b style='mso-bidi-font-weight:normal'><span style='font-family:
    17951807"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    … …  
    18171829  o:title=""/>
    18181830</v:shape><![endif]--><![if !vml]><img width=700 height=300
    1819 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image044.gif"
     1831src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image095.gif"
    18201832v:shapes="Picture_x0020_21"><![endif]></span></p>
    18211833
    … …  
    18251837main menu. The final residual will be much better <span class=SpellE>R<sub>w</sub></span>
    18261838~10%. Next, convert all the atoms from isotropic thermal parameters to
    1827 anisotropic ones. Double click <span class=GramE>the <b style='mso-bidi-font-weight:
    1828 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1829 minor-latin;mso-hansi-theme-font:minor-latin'>I</span></b></span><b
    1830 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1831 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>/A</span></b>
    1832 column heading and select <b style='mso-bidi-font-weight:normal'><span
    1833 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1834 mso-hansi-theme-font:minor-latin'>Anisotropic</span></b> and press <b
    1835 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1839anisotropic ones. Double click the <b style='mso-bidi-font-weight:normal'><span
     1840style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1841mso-hansi-theme-font:minor-latin'>I/A</span></b> column heading and select <b
     1842style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1843mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Anisotropic</span></b>
     1844and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18361845mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
    18371846Then repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
    … …  
    18431852
    18441853<p class=MsoNormal>Since this is TOF neutron single crystal diffraction, a
    1845 relatively large crystal was used and the neutron wavelength covered a fairly
    1846 wide range of values. Hence, it is likely that the strong reflection
    1847 intensities suffered from some level of extinction. To find these parameters
    1848 select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1849 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1850 minor-latin'>Data</span></b> tab in the Phase Data window; all that will show
    1851 is a list of a data set names with a <b style='mso-bidi-font-weight:normal'><span
    1852 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1853 mso-hansi-theme-font:minor-latin'>Show</span></b> box for each. To see what is
    1854 there select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1855 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1856 minor-latin'>Show</span></b> box; alternatively to see all of them do <b
    1857 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'>Edit/Show/Hide</span></b>
    1859 all the window will look something like</p>
     1854relatively large crystal was used and the neutron wavelength covered a fairly wide
     1855range of values. Hence, it is likely that the strong reflection intensities
     1856suffered from some level of extinction. To find these parameters select the <b
     1857style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1858mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Data</span></b>
     1859tab in the Phase Data window; all that will show is a list of a data set names
     1860with a <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1861mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show</span></b>
     1862box for each. To see what is there select the <b style='mso-bidi-font-weight:
     1863normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1864minor-latin;mso-hansi-theme-font:minor-latin'>Show</span></b> box;
     1865alternatively to see all of them do <b style='mso-bidi-font-weight:normal'><span
     1866style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1867mso-hansi-theme-font:minor-latin'>Edit/Show/Hide</span></b> all the window will
     1868look something like</p>
    18601869
    18611870<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    18651874  o:title=""/>
    18661875</v:shape><![endif]--><![if !vml]><img width=426 height=504
    1867 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image046.gif"
     1876src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image096.gif"
    18681877v:shapes="Picture_x0020_22"><![endif]></span></p>
    18691878
    … …  
    18821891press the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18831892mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Copy flags?</span></b>
    1884 <span class=GramE>button</span> for that data set (not one of the others!). A
    1885 popup will appear giving the list of data sets; press the <span class=SpellE><b
    1886 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1887 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SetAll</span></b></span>
    1888 button and then <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1889 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1890 minor-latin'>OK</span></b>. The data window will be repainted with all the
    1891 Extinction types set to Primary and Ep set to refine. You could then do <b
    1892 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1893 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
    1894 but it might be better to constrain all the Ep values to be the same. To do
    1895 this select <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1896 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1897 minor-latin'>Constraints</span></b> from the GSASII data tree. A blank window
    1898 with tabs will appear.</p>
     1893button for that data set (not one of the others!). A popup will appear giving
     1894the list of data sets; press the <span class=SpellE><b style='mso-bidi-font-weight:
     1895normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1896minor-latin;mso-hansi-theme-font:minor-latin'>SetAll</span></b></span> button
     1897and then <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1898mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
     1899The data window will be repainted with all the Extinction types set to Primary
     1900and Ep set to refine. You could then do <b style='mso-bidi-font-weight:normal'><span
     1901style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1902mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> but it might be
     1903better to constrain all the Ep values to be the same. To do this select <b
     1904style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1905mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Constraints</span></b>
     1906from the GSASII data tree. A blank window with tabs will appear.</p>
    18991907
    19001908<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    19041912  o:title=""/>
    19051913</v:shape><![endif]--><![if !vml]><img width=300 height=470
    1906 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image048.gif"
     1914src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image097.gif"
    19071915v:shapes="Picture_x0020_23"><![endif]></span></p>
    19081916
    … …  
    19221930  o:title=""/>
    19231931</v:shape><![endif]--><![if !vml]><img width=625 height=400
    1924 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image050.gif"
     1932src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image098.gif"
    19251933v:shapes="Picture_x0020_24"><![endif]></span></p>
    19261934
    1927 <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
    1928 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1929 mso-hansi-theme-font:minor-latin'>0:0<span class=GramE>:Ep</span></span></b>,
    1930 that is the primary extinction parameter for the 1<sup>st</sup> dataset and the
    1931 <span class=SpellE>rubrene</span> phase. Press <b style='mso-bidi-font-weight:
     1935<p class=MsoNormal>Select <span class=GramE><b style='mso-bidi-font-weight:
    19321936normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1933 minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.</p>
     1937minor-latin;mso-hansi-theme-font:minor-latin'>0:0:Ep</span></b></span>, that is
     1938the primary extinction parameter for the 1<sup>st</sup> dataset and the <span
     1939class=SpellE>rubrene</span> phase. Press <b style='mso-bidi-font-weight:normal'><span
     1940style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1941mso-hansi-theme-font:minor-latin'>OK</span></b>.</p>
    19341942
    19351943<p class=MsoNormal>The popup is replaced with a new list of all compatible
    1936 parameters that <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1937 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1938 minor-latin'>0:0<span class=GramE>:Ep</span></span></b> is to be made
    1939 equivalent to. Scroll down and find <b style='mso-bidi-font-weight:normal'><span
    1940 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1941 mso-hansi-theme-font:minor-latin'>0<span class=GramE>:all:Ep</span></span></b>
     1944parameters that <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1945style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1946mso-hansi-theme-font:minor-latin'>0:0:Ep</span></b></span> is to be made
     1947equivalent to. Scroll down and find <span class=GramE><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'>0:all</span></b></span><b
     1950style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1951mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>:Ep</span></b>
    19421952and pick that; the Constraint window will change to</p>
    19431953
    … …  
    19481958  o:title=""/>
    19491959</v:shape><![endif]--><![if !vml]><img width=642 height=470
    1950 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image052.gif"
     1960src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image099.gif"
    19511961v:shapes="Picture_x0020_25"><![endif]></span></p>
    19521962
    … …  
    19761986  o:title=""/>
    19771987</v:shape><![endif]--><![if !vml]><img width=346 height=336
    1978 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image054.gif"
     1988src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image100.gif"
    19791989v:shapes="Picture_x0020_26"><![endif]></span></p>
    19801990
    … …  
    19942004  cropright="6723f"/>
    19952005</v:shape><![endif]--><![if !vml]><img width=621 height=527
    1996 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image056.jpg"
     2006src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image101.jpg"
    19972007v:shapes="Picture_x0020_28"><![endif]></span></p>
    19982008
    … …  
    20092019style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20102020mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show unit
    2011 cell?</span></b> <span class=GramE>box</span>. Finally, you can remove the charge
    2012 flipping map; go to <b style='mso-bidi-font-weight:normal'><span
    2013 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2014 mso-hansi-theme-font:minor-latin'>General</span></b> and do <b
    2015 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2021cell?</span></b> box. Finally, you can remove the charge flipping map; go to <b
     2022style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2023mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
     2024and do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20162025mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Clear
    20172026map</span></b>. That deletes the scattering density map and the drawing will be
    … …  
    20242033  o:title="" croptop="8339f" cropbottom="19928f" cropleft="44139f" cropright="6324f"/>
    20252034</v:shape><![endif]--><![if !vml]><img width=573 height=488
    2026 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image058.jpg"
     2035src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image102.jpg"
    20272036v:shapes="Picture_x0020_29"><![endif]></span></p>
    20282037
    … …  
    20452054  o:title=""/>
    20462055</v:shape><![endif]--><![if !vml]><img width=813 height=371
    2047 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image060.gif"
     2056src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image103.gif"
    20482057v:shapes="Picture_x0020_30"><![endif]></span></p>
    20492058
    … …  
    20622071  o:title=""/>
    20632072</v:shape><![endif]--><![if !vml]><img width=600 height=300
    2064 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image062.gif"
     2073src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image104.gif"
    20652074v:shapes="Picture_x0020_31"><![endif]></span></p>
    20662075
    … …  
    20762085  o:title=""/>
    20772086</v:shape><![endif]--><![if !vml]><img width=239 height=329
    2078 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image064.gif"
     2087src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image105.gif"
    20792088v:shapes="Picture_x0020_32"><![endif]></span></p>
    20802089
    … …  
    20822091‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20832092mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>[1 0 0<span
    2084 class=GramE>]<span style='mso-spacerun:yes'>  </span>+</span>(<span
     2093class=GramE>]<span style='mso-spacerun:yes'>  </span>+(</span><span
    20852094style='mso-spacerun:yes'>  </span>2)</span></b>’, select the controls for the 2<sup>nd</sup>
    20862095operator and increment the 1<sup>st</sup> unit cell</p>
    … …  
    20922101  o:title=""/>
    20932102</v:shape><![endif]--><![if !vml]><img width=239 height=329
    2094 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image066.gif"
     2103src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image106.gif"
    20952104v:shapes="Picture_x0020_33"><![endif]></span></p>
    20962105
    … …  
    21042113  cropright="3791f"/>
    21052114</v:shape><![endif]--><![if !vml]><img width=573 height=496
    2106 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image068.jpg"
     2115src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image107.jpg"
    21072116v:shapes="Picture_x0020_34"><![endif]></span></p>
    21082117
    … …  
    21242133  o:title=""/>
    21252134</v:shape><![endif]--><![if !vml]><img width=239 height=329
    2126 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image070.gif"
     2135src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image108.gif"
    21272136v:shapes="Picture_x0020_36"><![endif]></span></p>
    21282137
    … …  
    21382147  cropright="8322f"/>
    21392148</v:shape><![endif]--><![if !vml]><img width=573 height=486
    2140 src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image072.jpg"
     2149src="Charge%20Flipping%20with%20TOF%20single%20crystal%20data%20in%20GSASII_files/image109.jpg"
    21412150v:shapes="Picture_x0020_35"><![endif]></span><span
    21422151style='mso-spacerun:yes'> </span></p>
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