source: Tutorials/CWCombined/Combined refinement.htm @ 1741

Last change on this file since 1741 was 1738, checked in by vondreele, 8 years ago

revise CW combined refinement exercise
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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"/>
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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"/>
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786        mso-style-priority:99;
787        color:blue;
788        text-decoration:underline;
789        text-underline:single;}
790a:visited, span.MsoHyperlinkFollowed
791        {mso-style-noshow:yes;
792        mso-style-priority:99;
793        color:purple;
794        text-decoration:underline;
795        text-underline:single;}
796p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
797        {mso-style-noshow:yes;
798        mso-style-priority:99;
799        mso-style-link:"Document Map Char";
800        margin:0in;
801        margin-bottom:.0001pt;
802        mso-pagination:widow-orphan;
803        font-size:8.0pt;
804        font-family:"Tahoma",sans-serif;
805        mso-fareast-font-family:"Times New Roman";
806        mso-fareast-theme-font:minor-fareast;}
807p
808        {mso-style-noshow:yes;
809        mso-style-priority:99;
810        mso-margin-top-alt:auto;
811        margin-right:0in;
812        mso-margin-bottom-alt:auto;
813        margin-left:0in;
814        mso-pagination:widow-orphan;
815        font-size:12.0pt;
816        font-family:"Times New Roman",serif;
817        mso-fareast-font-family:"Times New Roman";
818        mso-fareast-theme-font:minor-fareast;}
819pre
820        {mso-style-noshow:yes;
821        mso-style-priority:99;
822        mso-style-link:"HTML Preformatted Char";
823        margin:0in;
824        margin-bottom:.0001pt;
825        mso-pagination:widow-orphan;
826        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
827        font-size:10.0pt;
828        font-family:"Courier New";
829        mso-fareast-font-family:"Times New Roman";}
830p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
831        {mso-style-noshow:yes;
832        mso-style-priority:99;
833        mso-style-link:"Balloon Text Char";
834        margin:0in;
835        margin-bottom:.0001pt;
836        mso-pagination:widow-orphan;
837        font-size:8.0pt;
838        font-family:"Tahoma",sans-serif;
839        mso-fareast-font-family:"Times New Roman";
840        mso-fareast-theme-font:minor-fareast;}
841span.MsoPlaceholderText
842        {mso-style-noshow:yes;
843        mso-style-priority:99;
844        mso-style-unhide:no;
845        color:gray;}
846p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
847        {mso-style-noshow:yes;
848        mso-style-priority:1;
849        mso-style-unhide:no;
850        mso-style-qformat:yes;
851        mso-style-parent:"";
852        margin:0in;
853        margin-bottom:.0001pt;
854        mso-pagination:widow-orphan;
855        font-size:12.0pt;
856        font-family:"Times New Roman",serif;
857        mso-fareast-font-family:"Times New Roman";
858        mso-fareast-theme-font:minor-fareast;}
859p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
860        {mso-style-noshow:yes;
861        mso-style-priority:34;
862        mso-style-unhide:no;
863        mso-style-qformat:yes;
864        margin-top:0in;
865        margin-right:0in;
866        margin-bottom:0in;
867        margin-left:.5in;
868        margin-bottom:.0001pt;
869        mso-add-space:auto;
870        mso-pagination:widow-orphan;
871        font-size:12.0pt;
872        font-family:"Times New Roman",serif;
873        mso-fareast-font-family:"Times New Roman";
874        mso-fareast-theme-font:minor-fareast;}
875p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
876        {mso-style-noshow:yes;
877        mso-style-priority:34;
878        mso-style-unhide:no;
879        mso-style-qformat:yes;
880        mso-style-type:export-only;
881        margin-top:0in;
882        margin-right:0in;
883        margin-bottom:0in;
884        margin-left:.5in;
885        margin-bottom:.0001pt;
886        mso-add-space:auto;
887        mso-pagination:widow-orphan;
888        font-size:12.0pt;
889        font-family:"Times New Roman",serif;
890        mso-fareast-font-family:"Times New Roman";
891        mso-fareast-theme-font:minor-fareast;}
892p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
893        {mso-style-noshow:yes;
894        mso-style-priority:34;
895        mso-style-unhide:no;
896        mso-style-qformat:yes;
897        mso-style-type:export-only;
898        margin-top:0in;
899        margin-right:0in;
900        margin-bottom:0in;
901        margin-left:.5in;
902        margin-bottom:.0001pt;
903        mso-add-space:auto;
904        mso-pagination:widow-orphan;
905        font-size:12.0pt;
906        font-family:"Times New Roman",serif;
907        mso-fareast-font-family:"Times New Roman";
908        mso-fareast-theme-font:minor-fareast;}
909p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
910        {mso-style-noshow:yes;
911        mso-style-priority:34;
912        mso-style-unhide:no;
913        mso-style-qformat:yes;
914        mso-style-type:export-only;
915        margin-top:0in;
916        margin-right:0in;
917        margin-bottom:0in;
918        margin-left:.5in;
919        margin-bottom:.0001pt;
920        mso-add-space:auto;
921        mso-pagination:widow-orphan;
922        font-size:12.0pt;
923        font-family:"Times New Roman",serif;
924        mso-fareast-font-family:"Times New Roman";
925        mso-fareast-theme-font:minor-fareast;}
926span.MsoIntenseReference
927        {mso-style-priority:32;
928        mso-style-unhide:no;
929        mso-style-qformat:yes;
930        font-variant:small-caps;
931        color:#C0504D;
932        mso-themecolor:accent2;
933        letter-spacing:.25pt;
934        font-weight:bold;
935        text-decoration:underline;
936        text-underline:single;}
937span.Heading1Char
938        {mso-style-name:"Heading 1 Char";
939        mso-style-priority:9;
940        mso-style-unhide:no;
941        mso-style-locked:yes;
942        mso-style-link:"Heading 1";
943        mso-ansi-font-size:24.0pt;
944        mso-bidi-font-size:24.0pt;
945        font-family:"Times New Roman",serif;
946        mso-ascii-font-family:"Times New Roman";
947        mso-fareast-font-family:"Times New Roman";
948        mso-fareast-theme-font:minor-fareast;
949        mso-hansi-font-family:"Times New Roman";
950        mso-bidi-font-family:"Times New Roman";
951        mso-font-kerning:18.0pt;
952        font-weight:bold;}
953span.Heading2Char
954        {mso-style-name:"Heading 2 Char";
955        mso-style-noshow:yes;
956        mso-style-priority:9;
957        mso-style-unhide:no;
958        mso-style-locked:yes;
959        mso-style-link:"Heading 2";
960        mso-ansi-font-size:18.0pt;
961        mso-bidi-font-size:18.0pt;
962        font-family:"Times New Roman",serif;
963        mso-ascii-font-family:"Times New Roman";
964        mso-fareast-font-family:"Times New Roman";
965        mso-fareast-theme-font:minor-fareast;
966        mso-hansi-font-family:"Times New Roman";
967        mso-bidi-font-family:"Times New Roman";
968        font-weight:bold;}
969span.Heading3Char
970        {mso-style-name:"Heading 3 Char";
971        mso-style-noshow:yes;
972        mso-style-priority:9;
973        mso-style-unhide:no;
974        mso-style-locked:yes;
975        mso-style-link:"Heading 3";
976        mso-ansi-font-size:13.5pt;
977        mso-bidi-font-size:13.5pt;
978        font-family:"Times New Roman",serif;
979        mso-ascii-font-family:"Times New Roman";
980        mso-fareast-font-family:"Times New Roman";
981        mso-fareast-theme-font:minor-fareast;
982        mso-hansi-font-family:"Times New Roman";
983        mso-bidi-font-family:"Times New Roman";
984        font-weight:bold;}
985span.Heading4Char
986        {mso-style-name:"Heading 4 Char";
987        mso-style-noshow:yes;
988        mso-style-priority:9;
989        mso-style-unhide:no;
990        mso-style-locked:yes;
991        mso-style-link:"Heading 4";
992        mso-ansi-font-size:13.0pt;
993        mso-bidi-font-size:13.0pt;
994        font-family:"Cambria",serif;
995        mso-ascii-font-family:Cambria;
996        mso-ascii-theme-font:major-latin;
997        mso-fareast-font-family:"Times New Roman";
998        mso-fareast-theme-font:major-fareast;
999        mso-hansi-font-family:Cambria;
1000        mso-hansi-theme-font:major-latin;
1001        mso-bidi-font-family:"Times New Roman";
1002        mso-bidi-theme-font:major-bidi;
1003        color:#4F81BD;
1004        mso-themecolor:accent1;
1005        font-weight:bold;
1006        font-style:italic;}
1007span.Heading5Char
1008        {mso-style-name:"Heading 5 Char";
1009        mso-style-noshow:yes;
1010        mso-style-priority:9;
1011        mso-style-unhide:no;
1012        mso-style-locked:yes;
1013        mso-style-link:"Heading 5";
1014        mso-ansi-font-size:12.0pt;
1015        mso-bidi-font-size:12.0pt;
1016        font-family:"Times New Roman",serif;
1017        mso-ascii-font-family:"Times New Roman";
1018        mso-fareast-font-family:"Times New Roman";
1019        mso-fareast-theme-font:minor-fareast;
1020        mso-hansi-font-family:"Times New Roman";
1021        mso-bidi-font-family:"Times New Roman";
1022        color:#4F4FFF;
1023        font-weight:bold;}
1024span.HTMLPreformattedChar
1025        {mso-style-name:"HTML Preformatted Char";
1026        mso-style-noshow:yes;
1027        mso-style-priority:99;
1028        mso-style-unhide:no;
1029        mso-style-locked:yes;
1030        mso-style-link:"HTML Preformatted";
1031        mso-ansi-font-size:10.0pt;
1032        mso-bidi-font-size:10.0pt;
1033        font-family:"Courier New";
1034        mso-ascii-font-family:"Courier New";
1035        mso-fareast-font-family:"Times New Roman";
1036        mso-hansi-font-family:"Courier New";
1037        mso-bidi-font-family:"Courier New";}
1038span.DocumentMapChar
1039        {mso-style-name:"Document Map Char";
1040        mso-style-noshow:yes;
1041        mso-style-priority:99;
1042        mso-style-unhide:no;
1043        mso-style-locked:yes;
1044        mso-style-link:"Document Map";
1045        mso-ansi-font-size:8.0pt;
1046        mso-bidi-font-size:8.0pt;
1047        font-family:"Tahoma",sans-serif;
1048        mso-ascii-font-family:Tahoma;
1049        mso-fareast-font-family:"Times New Roman";
1050        mso-fareast-theme-font:minor-fareast;
1051        mso-hansi-font-family:Tahoma;
1052        mso-bidi-font-family:Tahoma;}
1053span.BalloonTextChar
1054        {mso-style-name:"Balloon Text Char";
1055        mso-style-noshow:yes;
1056        mso-style-priority:99;
1057        mso-style-unhide:no;
1058        mso-style-locked:yes;
1059        mso-style-link:"Balloon Text";
1060        mso-ansi-font-size:8.0pt;
1061        mso-bidi-font-size:8.0pt;
1062        font-family:"Tahoma",sans-serif;
1063        mso-ascii-font-family:Tahoma;
1064        mso-fareast-font-family:"Times New Roman";
1065        mso-fareast-theme-font:minor-fareast;
1066        mso-hansi-font-family:Tahoma;
1067        mso-bidi-font-family:Tahoma;}
1068span.SpellE
1069        {mso-style-name:"";
1070        mso-spl-e:yes;}
1071span.GramE
1072        {mso-style-name:"";
1073        mso-gram-e:yes;}
1074.MsoChpDefault
1075        {mso-style-type:export-only;
1076        mso-default-props:yes;
1077        font-size:10.0pt;
1078        mso-ansi-font-size:10.0pt;
1079        mso-bidi-font-size:10.0pt;
1080        font-family:"Calibri",sans-serif;
1081        mso-ascii-font-family:Calibri;
1082        mso-ascii-theme-font:minor-latin;
1083        mso-fareast-font-family:Calibri;
1084        mso-fareast-theme-font:minor-latin;
1085        mso-hansi-font-family:Calibri;
1086        mso-hansi-theme-font:minor-latin;
1087        mso-bidi-font-family:"Times New Roman";
1088        mso-bidi-theme-font:minor-bidi;}
1089@page WordSection1
1090        {size:8.5in 11.0in;
1091        margin:1.0in 1.0in 1.0in 1.0in;
1092        mso-header-margin:.5in;
1093        mso-footer-margin:.5in;
1094        mso-paper-source:0;}
1095div.WordSection1
1096        {page:WordSection1;}
1097 /* List Definitions */
1098 @list l0
1099        {mso-list-id:48263107;
1100        mso-list-type:hybrid;
1101        mso-list-template-ids:454311350 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1102@list l0:level1
1103        {mso-level-tab-stop:none;
1104        mso-level-number-position:left;
1105        text-indent:-.25in;}
1106@list l0:level2
1107        {mso-level-number-format:alpha-lower;
1108        mso-level-tab-stop:none;
1109        mso-level-number-position:left;
1110        text-indent:-.25in;}
1111@list l0:level3
1112        {mso-level-number-format:roman-lower;
1113        mso-level-tab-stop:none;
1114        mso-level-number-position:right;
1115        text-indent:-9.0pt;}
1116@list l0:level4
1117        {mso-level-tab-stop:none;
1118        mso-level-number-position:left;
1119        text-indent:-.25in;}
1120@list l0:level5
1121        {mso-level-number-format:alpha-lower;
1122        mso-level-tab-stop:none;
1123        mso-level-number-position:left;
1124        text-indent:-.25in;}
1125@list l0:level6
1126        {mso-level-number-format:roman-lower;
1127        mso-level-tab-stop:none;
1128        mso-level-number-position:right;
1129        text-indent:-9.0pt;}
1130@list l0:level7
1131        {mso-level-tab-stop:none;
1132        mso-level-number-position:left;
1133        text-indent:-.25in;}
1134@list l0:level8
1135        {mso-level-number-format:alpha-lower;
1136        mso-level-tab-stop:none;
1137        mso-level-number-position:left;
1138        text-indent:-.25in;}
1139@list l0:level9
1140        {mso-level-number-format:roman-lower;
1141        mso-level-tab-stop:none;
1142        mso-level-number-position:right;
1143        text-indent:-9.0pt;}
1144@list l1
1145        {mso-list-id:443815929;
1146        mso-list-type:hybrid;
1147        mso-list-template-ids:-766208474 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1148@list l1:level1
1149        {mso-level-tab-stop:none;
1150        mso-level-number-position:left;
1151        text-indent:-.25in;}
1152@list l1:level2
1153        {mso-level-number-format:alpha-lower;
1154        mso-level-tab-stop:none;
1155        mso-level-number-position:left;
1156        text-indent:-.25in;}
1157@list l1:level3
1158        {mso-level-number-format:roman-lower;
1159        mso-level-tab-stop:none;
1160        mso-level-number-position:right;
1161        text-indent:-9.0pt;}
1162@list l1:level4
1163        {mso-level-tab-stop:none;
1164        mso-level-number-position:left;
1165        text-indent:-.25in;}
1166@list l1:level5
1167        {mso-level-number-format:alpha-lower;
1168        mso-level-tab-stop:none;
1169        mso-level-number-position:left;
1170        text-indent:-.25in;}
1171@list l1:level6
1172        {mso-level-number-format:roman-lower;
1173        mso-level-tab-stop:none;
1174        mso-level-number-position:right;
1175        text-indent:-9.0pt;}
1176@list l1:level7
1177        {mso-level-tab-stop:none;
1178        mso-level-number-position:left;
1179        text-indent:-.25in;}
1180@list l1:level8
1181        {mso-level-number-format:alpha-lower;
1182        mso-level-tab-stop:none;
1183        mso-level-number-position:left;
1184        text-indent:-.25in;}
1185@list l1:level9
1186        {mso-level-number-format:roman-lower;
1187        mso-level-tab-stop:none;
1188        mso-level-number-position:right;
1189        text-indent:-9.0pt;}
1190@list l2
1191        {mso-list-id:608973138;
1192        mso-list-type:hybrid;
1193        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1194@list l2:level1
1195        {mso-level-tab-stop:none;
1196        mso-level-number-position:left;
1197        text-indent:-.25in;}
1198@list l2:level2
1199        {mso-level-number-format:alpha-lower;
1200        mso-level-tab-stop:none;
1201        mso-level-number-position:left;
1202        text-indent:-.25in;}
1203@list l2:level3
1204        {mso-level-number-format:roman-lower;
1205        mso-level-tab-stop:none;
1206        mso-level-number-position:right;
1207        text-indent:-9.0pt;}
1208@list l2:level4
1209        {mso-level-tab-stop:none;
1210        mso-level-number-position:left;
1211        text-indent:-.25in;}
1212@list l2:level5
1213        {mso-level-number-format:alpha-lower;
1214        mso-level-tab-stop:none;
1215        mso-level-number-position:left;
1216        text-indent:-.25in;}
1217@list l2:level6
1218        {mso-level-number-format:roman-lower;
1219        mso-level-tab-stop:none;
1220        mso-level-number-position:right;
1221        text-indent:-9.0pt;}
1222@list l2:level7
1223        {mso-level-tab-stop:none;
1224        mso-level-number-position:left;
1225        text-indent:-.25in;}
1226@list l2:level8
1227        {mso-level-number-format:alpha-lower;
1228        mso-level-tab-stop:none;
1229        mso-level-number-position:left;
1230        text-indent:-.25in;}
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1235        text-indent:-9.0pt;}
1236ol
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1238ul
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1240-->
1241</style>
1242<!--[if gte mso 10]>
1243<style>
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1249        mso-style-noshow:yes;
1250        mso-style-priority:99;
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1258        mso-ascii-font-family:Calibri;
1259        mso-ascii-theme-font:minor-latin;
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1528</style>
1529<![endif]--><!--[if gte mso 9]><xml>
1530 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1531</xml><![endif]--><!--[if gte mso 9]><xml>
1532 <o:shapelayout v:ext="edit">
1533  <o:idmap v:ext="edit" data="1"/>
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1535</head>
1536
1537<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1538
1539<div class=WordSection1>
1540
1541<h1>Combined X-ray/neutron refinement – PbSO<sub>4</sub></h1>
1542
1543<p class=MsoNormal>In this training exercise you will refine the structure of
1544lead <span class=SpellE>sulphate</span> using both constant wavelength X-ray
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>
1567
1568<h2>Step 1: Read in the data files</h2>
1569
1570<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1571style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1572style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
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
1587style='mso-spacerun:yes'>  </span>Change the file directory to <b
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:
1593minor-latin'> to find the file; you will need to change the file type to <b
1594style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1595file.</span></p>
1596
1597<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1598style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1599style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
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:
1605minor-latin'> data</span> file in the file dialog and press <b
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:
1615minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
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>
1620
1621<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1622style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1623style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
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>
1632
1633<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1634style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1635style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
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:
1643normal'>All files (*.*)</b> to find the desired file.</span></p>
1644
1645<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1646style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1647style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
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:
1653minor-latin'> data</span> file in the file dialog and press <b
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:
1663minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
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>
1668
1669<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1670style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1671style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
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>
1684
1685<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1686 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1687 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1688 <v:stroke joinstyle="miter"/>
1689 <v:formulas>
1690  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1691  <v:f eqn="sum @0 1 0"/>
1692  <v:f eqn="sum 0 0 @1"/>
1693  <v:f eqn="prod @2 1 2"/>
1694  <v:f eqn="prod @3 21600 pixelWidth"/>
1695  <v:f eqn="prod @3 21600 pixelHeight"/>
1696  <v:f eqn="sum @0 0 1"/>
1697  <v:f eqn="prod @6 1 2"/>
1698  <v:f eqn="prod @7 21600 pixelWidth"/>
1699  <v:f eqn="sum @8 21600 0"/>
1700  <v:f eqn="prod @7 21600 pixelHeight"/>
1701  <v:f eqn="sum @10 21600 0"/>
1702 </v:formulas>
1703 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1704 <o:lock v:ext="edit" aspectratio="t"/>
1705</v:shapetype><v:shape id="Picture_x0020_14" o:spid="_x0000_i1037" type="#_x0000_t75"
1706 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
1707 <v:imagedata src="Combined%20refinement_files/image001.png" o:title=""/>
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>
1710
1711<p class=MsoNormal>If you set the focus on the plot (press a mouse button with
1712the cursor in the plot frame) and then press ‘<b style='mso-bidi-font-weight:
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>
1718
1719<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1720 id="Picture_x0020_15" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
1721 height:450pt;visibility:visible;mso-wrap-style:square'>
1722 <v:imagedata src="Combined%20refinement_files/image002.png" o:title=""/>
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
1734the entire data tree is shown here.</p>
1735
1736<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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'>
1739 <v:imagedata src="Combined%20refinement_files/image003.png" o:title=""/>
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>
1744
1745<p class=MsoNormal>Lead <span class=SpellE>sulphate</span> has the same
1746structure as BaSO<sub>4</sub>; we will start with the crystallographic
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>
1762
1763<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1764 style='border-collapse:collapse;border:none;mso-border-alt:solid windowtext .5pt;
1765 mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1766 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes;height:14.25pt'>
1767  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1768  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1769  <p class=MsoNormal align=center style='text-align:center'>Type</p>
1770  </td>
1771  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1772  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1773  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1774  <p class=MsoNormal align=center style='text-align:center'>X</p>
1775  </td>
1776  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1777  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1778  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1779  <p class=MsoNormal align=center style='text-align:center'>Y</p>
1780  </td>
1781  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1782  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1783  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1784  <p class=MsoNormal align=center style='text-align:center'>Z</p>
1785  </td>
1786 </tr>
1787 <tr style='mso-yfti-irow:1;height:14.25pt'>
1788  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1789  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1790  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1791  <p class=MsoNormal align=center style='text-align:center'><span class=SpellE>Pb</span></p>
1792  </td>
1793  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1794  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1795  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1796  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1797  <p class=MsoNormal align=center style='text-align:center'>0.1882</p>
1798  </td>
1799  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1800  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1801  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1802  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1803  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1804  </td>
1805  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1806  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1807  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1808  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1809  <p class=MsoNormal align=center style='text-align:center'>0.167</p>
1810  </td>
1811 </tr>
1812 <tr style='mso-yfti-irow:2;height:14.25pt'>
1813  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1814  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1815  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1816  <p class=MsoNormal align=center style='text-align:center'>S</p>
1817  </td>
1818  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1819  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1820  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1821  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1822  <p class=MsoNormal align=center style='text-align:center'>0.063</p>
1823  </td>
1824  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1825  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1826  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1827  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1828  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1829  </td>
1830  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1831  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1832  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1833  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1834  <p class=MsoNormal align=center style='text-align:center'>0.686</p>
1835  </td>
1836 </tr>
1837 <tr style='mso-yfti-irow:3;height:14.25pt'>
1838  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1839  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1840  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1841  <p class=MsoNormal align=center style='text-align:center'>O</p>
1842  </td>
1843  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1844  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1845  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1846  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1847  <p class=MsoNormal align=center style='text-align:center'>-0.095</p>
1848  </td>
1849  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1850  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1851  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1852  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1853  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1854  </td>
1855  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1856  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1857  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1858  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1859  <p class=MsoNormal align=center style='text-align:center'>0.600</p>
1860  </td>
1861 </tr>
1862 <tr style='mso-yfti-irow:4;height:14.25pt'>
1863  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1864  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1865  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1866  <p class=MsoNormal align=center style='text-align:center'>O</p>
1867  </td>
1868  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1869  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1870  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1871  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1872  <p class=MsoNormal align=center style='text-align:center'>0.181</p>
1873  </td>
1874  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1875  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1876  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1877  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1878  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1879  </td>
1880  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1881  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1882  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1883  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1884  <p class=MsoNormal align=center style='text-align:center'>0.543</p>
1885  </td>
1886 </tr>
1887 <tr style='mso-yfti-irow:5;mso-yfti-lastrow:yes;height:14.25pt'>
1888  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1889  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1890  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1891  <p class=MsoNormal align=center style='text-align:center'>O</p>
1892  </td>
1893  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1894  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1895  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1896  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1897  <p class=MsoNormal align=center style='text-align:center'>0.085</p>
1898  </td>
1899  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1900  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1901  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1902  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1903  <p class=MsoNormal align=center style='text-align:center'>0.026</p>
1904  </td>
1905  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1906  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1907  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1908  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1909  <p class=MsoNormal align=center style='text-align:center'>0.806</p>
1910  </td>
1911 </tr>
1912</table>
1913
1914<p class=MsoNormal>Begin by selecting <b style='mso-bidi-font-weight:normal'><span
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>
1932
1933<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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'>
1936 <v:imagedata src="Combined%20refinement_files/image004.png" o:title=""/>
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>
1939
1940<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
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>
1955
1956<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
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;
1959 visibility:visible;mso-wrap-style:square'>
1960 <v:imagedata src="Combined%20refinement_files/image005.png" o:title=""/>
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>
1965
1966<p class=MsoNormal>Next you have to select the powder patterns to be used for
1967the PbSO<sub>4</sub> phase. To start select the <b style='mso-bidi-font-weight:
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>
1974window. Then select the <b style='mso-bidi-font-weight:normal'><span
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:
1987minor-latin'>Phase data for PBSO4</span></b> window will list both patterns </p>
1988
1989<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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'>
1992 <v:imagedata src="Combined%20refinement_files/image006.png" o:title=""/>
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>
1997
1998<p class=MsoNormal>Now do a preliminary Rietveld refinement; GSAS-II will first
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>
2013
2014<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2015 id="Picture_x0020_20" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
2016 height:450pt;visibility:visible;mso-wrap-style:square'>
2017 <v:imagedata src="Combined%20refinement_files/image007.png" o:title=""/>
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>
2023
2024<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2025 id="Picture_x0020_21" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
2026 height:450pt;visibility:visible;mso-wrap-style:square'>
2027 <v:imagedata src="Combined%20refinement_files/image008.png" o:title=""/>
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>
2035
2036<p class=MsoNormal>To improve the refinement you should first select the <b
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>
2057
2058<p class=MsoNormal>In GSAS-II there are explicit parameters for thermal
2059“strain”; find them in the <b style='mso-bidi-font-weight:normal'><span
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>
2070
2071<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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'>
2074 <v:imagedata src="Combined%20refinement_files/image009.png" o:title=""/>
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>
2077
2078<p class=MsoNormal>Select the three parameters (<b style='mso-bidi-font-weight:
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>
2098
2099<p class=MsoNormal>The peak shapes are affected by sample broadening; the
2100relevant parameters are found in the <b style='mso-bidi-font-weight:normal'><span
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:
2106minor-latin'>Phase data for PbSO4</span></b> window. There is a set for each
2107powder pattern. However, the neutron data is of much lower resolution than the
2108x-ray data and is thus less sensitive to sample broadening effects. Select <span
2109class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
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
2125unchanged (Rwp~11%). Examine the two plots in detail; the neutron plot shows
2126mostly differences in peak intensity and the x-ray data shows differences in
2127peak positions.</p>
2128
2129<h2>Step 8. Structure and x-ray sample displacement and 5<sup>th</sup> Rietveld
2130refinement</h2>
2131
2132<p class=MsoNormal>The peak intensity differences in the neutron case are more
2133apparent than in the x-ray case because all atoms contribute about equally to
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
2136diffractometer is almost never properly located tangent to the focusing circle.
2137So we’ll refine these things next.</p>
2138
2139<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2140style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2141style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
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>
2160
2161<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2162style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2163style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
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>
2173tab. Double click the <b style='mso-bidi-font-weight:normal'><span
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>
2186
2187<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2188style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2189style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
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
2192data.</p>
2193
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>
2196
2197<p class=MsoNormal>Finally (perhaps), we can do the refinement of the <b
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>
2230
2231<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2232 id="Picture_x0020_23" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
2233 height:450pt;visibility:visible;mso-wrap-style:square'>
2234 <v:imagedata src="Combined%20refinement_files/image010.png" o:title=""/>
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>
2237
2238<p class=MsoNormal>I adjusted the plot with the <b style='mso-bidi-font-weight:
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>
2244
2245<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2246 id="Picture_x0020_25" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
2247 height:450pt;visibility:visible;mso-wrap-style:square'>
2248 <v:imagedata src="Combined%20refinement_files/image011.png" o:title=""/>
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>
2251
2252<p class=MsoNormal>Again I repositioned the plot and the reflection tick marks.
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
2301style='mso-spacerun:yes'>            </span>A11<span
2302style='mso-spacerun:yes'>            </span>A22<span
2303style='mso-spacerun:yes'>            </span>A33<span
2304style='mso-spacerun:yes'>            </span>A12<span
2305style='mso-spacerun:yes'>            </span>A13<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
2313style='mso-spacerun:yes'>    </span>0.000000000<span
2314style='mso-spacerun:yes'>    </span>0.000000000<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
2333style='mso-spacerun:yes'>           </span>a<span
2334style='mso-spacerun:yes'>           </span>b<span
2335style='mso-spacerun:yes'>           </span>c<span
2336style='mso-spacerun:yes'>       </span>alpha<span
2337style='mso-spacerun:yes'>        </span>beta<span
2338style='mso-spacerun:yes'>       </span>gamma<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
2347style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
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
2356style='mso-spacerun:yes'>                                          
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
2509style='mso-spacerun:yes'>         </span>D11<span
2510style='mso-spacerun:yes'>         </span>D22<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
2612style='mso-spacerun:yes'>    </span>Absorption<span
2613style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><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
2620style='mso-spacerun:yes'>        </span>0.0000<span
2621style='mso-spacerun:yes'>        </span>0.0000<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
2820style='mso-spacerun:yes'>           </span>V<span
2821style='mso-spacerun:yes'>           </span>W<span
2822style='mso-spacerun:yes'>           </span>X<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
2831style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>   
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>
2869
2870<p class=MsoNormal>At the completion of the Rietveld refinement, one of the
2871final processing steps is to extract a set of structure factors for each phase
2872in each powder pattern used in the calculation. These can be found in
2873Reflection Lists in each PWDR item in the GSAS-II data tree. For example, the
2874one for the x-ray data is</p>
2875
2876<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2877 id="Picture_x0020_26" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:681.75pt;
2878 height:262.5pt;visibility:visible;mso-wrap-style:square'>
2879 <v:imagedata src="Combined%20refinement_files/image012.png" o:title=""/>
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>
2882
2883<p class=MsoNormal>I’ve widened the window so you can see all the columns that
2884are given. With the values of the structure factors and their phases we can now
2885construct density maps for both neutrons and x-rays.</p>
2886
2887<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2888style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2889style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
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:
2905minor-latin'>Map type</span></b>.</p>
2906
2907<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2908style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2909style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
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>
2916
2917<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2918style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
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>
2944
2945<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2946style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2947style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
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>
2955
2956<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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'>
2959 <v:imagedata src="Combined%20refinement_files/image013.png" o:title=""/>
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>
2962
2963<p class=MsoListParagraphCxSpMiddle>You can lower the contour level and then
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
2967down right mouse button) to put it where the density is drawn and turning the
2968mouse wheel controls the camera distance (e.g. zoom).</p>
2969
2970<p class=MsoListParagraphCxSpMiddle>Notice that the density (size of point –
2971really a small octahedron) is higher at the <span class=SpellE>Pb</span> atom
2972&amp; lowest for the S atom; these are in proportion to their neutron
2973scattering lengths.</p>
2974
2975<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2976style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2977style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2978let’s try the same thing for the x-ray data. Select the <b style='mso-bidi-font-weight:
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>
3000
3001<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
3002style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
3003style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
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>
3011
3012<p class=MsoListParagraphCxSpMiddle>This time only the <span class=SpellE>Pb</span>
3013atoms can be seen in the density map, the S atoms are barely visible at the
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>
3018
3019<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
3020
3021</div>
3022
3023</body>
3024
3025</html>
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