source: Tutorials/CWCombined/Combined refinement.htm @ 2387

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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"/>
419  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
420  <w:LsdException Locked="false" Priority="30" QFormat="true"
421   Name="Intense Quote"/>
422  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
423  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
424  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
425  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
426  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
427  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
428  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
429  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
430  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
431  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
432  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
433  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
434  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
435  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
436  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
437  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
438  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
439  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
440  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
441  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
442  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
443  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
444  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
445  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
446  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
447  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
448  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
449  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
450  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
451  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
452  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
453  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
454  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
455  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
456  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
457  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
458  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
459  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
460  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
461  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
462  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
463  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
464  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
465  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
466  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
467  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
468  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
469  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
470  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
471  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
472  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
473  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
474  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
475  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
476  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
477  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
478  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
479  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
480  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
481  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
482  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
483  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
484  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
485  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
486  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
487  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
488  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
489  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
490  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
491  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
492  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
493  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
494  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
495  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
496  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
497  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
498  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
499  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
500  <w:LsdException Locked="false" Priority="19" QFormat="true"
501   Name="Subtle Emphasis"/>
502  <w:LsdException Locked="false" Priority="21" QFormat="true"
503   Name="Intense Emphasis"/>
504  <w:LsdException Locked="false" Priority="31" QFormat="true"
505   Name="Subtle Reference"/>
506  <w:LsdException Locked="false" Priority="32" QFormat="true"
507   Name="Intense Reference"/>
508  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
509  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
510   UnhideWhenUsed="true" Name="Bibliography"/>
511  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
512   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
513  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
514  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
515  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
516  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
517  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
518  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
519  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
520  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
521  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
522  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
523  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
524  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
525  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
526  <w:LsdException Locked="false" Priority="46"
527   Name="Grid Table 1 Light Accent 1"/>
528  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
529  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
530  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
531  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
532  <w:LsdException Locked="false" Priority="51"
533   Name="Grid Table 6 Colorful Accent 1"/>
534  <w:LsdException Locked="false" Priority="52"
535   Name="Grid Table 7 Colorful Accent 1"/>
536  <w:LsdException Locked="false" Priority="46"
537   Name="Grid Table 1 Light Accent 2"/>
538  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
539  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
540  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
541  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
542  <w:LsdException Locked="false" Priority="51"
543   Name="Grid Table 6 Colorful Accent 2"/>
544  <w:LsdException Locked="false" Priority="52"
545   Name="Grid Table 7 Colorful Accent 2"/>
546  <w:LsdException Locked="false" Priority="46"
547   Name="Grid Table 1 Light Accent 3"/>
548  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
549  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
550  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
551  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
552  <w:LsdException Locked="false" Priority="51"
553   Name="Grid Table 6 Colorful Accent 3"/>
554  <w:LsdException Locked="false" Priority="52"
555   Name="Grid Table 7 Colorful Accent 3"/>
556  <w:LsdException Locked="false" Priority="46"
557   Name="Grid Table 1 Light Accent 4"/>
558  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
559  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
560  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
561  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
562  <w:LsdException Locked="false" Priority="51"
563   Name="Grid Table 6 Colorful Accent 4"/>
564  <w:LsdException Locked="false" Priority="52"
565   Name="Grid Table 7 Colorful Accent 4"/>
566  <w:LsdException Locked="false" Priority="46"
567   Name="Grid Table 1 Light Accent 5"/>
568  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
569  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
570  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
571  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
572  <w:LsdException Locked="false" Priority="51"
573   Name="Grid Table 6 Colorful Accent 5"/>
574  <w:LsdException Locked="false" Priority="52"
575   Name="Grid Table 7 Colorful Accent 5"/>
576  <w:LsdException Locked="false" Priority="46"
577   Name="Grid Table 1 Light Accent 6"/>
578  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
579  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
580  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
581  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
582  <w:LsdException Locked="false" Priority="51"
583   Name="Grid Table 6 Colorful Accent 6"/>
584  <w:LsdException Locked="false" Priority="52"
585   Name="Grid Table 7 Colorful Accent 6"/>
586  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
587  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
588  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
589  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
590  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
591  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
592  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
593  <w:LsdException Locked="false" Priority="46"
594   Name="List Table 1 Light Accent 1"/>
595  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
596  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
597  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
598  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
599  <w:LsdException Locked="false" Priority="51"
600   Name="List Table 6 Colorful Accent 1"/>
601  <w:LsdException Locked="false" Priority="52"
602   Name="List Table 7 Colorful Accent 1"/>
603  <w:LsdException Locked="false" Priority="46"
604   Name="List Table 1 Light Accent 2"/>
605  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
606  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
607  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
608  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
609  <w:LsdException Locked="false" Priority="51"
610   Name="List Table 6 Colorful Accent 2"/>
611  <w:LsdException Locked="false" Priority="52"
612   Name="List Table 7 Colorful Accent 2"/>
613  <w:LsdException Locked="false" Priority="46"
614   Name="List Table 1 Light Accent 3"/>
615  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
616  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
617  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
618  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
619  <w:LsdException Locked="false" Priority="51"
620   Name="List Table 6 Colorful Accent 3"/>
621  <w:LsdException Locked="false" Priority="52"
622   Name="List Table 7 Colorful Accent 3"/>
623  <w:LsdException Locked="false" Priority="46"
624   Name="List Table 1 Light Accent 4"/>
625  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
626  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
627  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
628  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
629  <w:LsdException Locked="false" Priority="51"
630   Name="List Table 6 Colorful Accent 4"/>
631  <w:LsdException Locked="false" Priority="52"
632   Name="List Table 7 Colorful Accent 4"/>
633  <w:LsdException Locked="false" Priority="46"
634   Name="List Table 1 Light Accent 5"/>
635  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
636  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
637  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
638  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
639  <w:LsdException Locked="false" Priority="51"
640   Name="List Table 6 Colorful Accent 5"/>
641  <w:LsdException Locked="false" Priority="52"
642   Name="List Table 7 Colorful Accent 5"/>
643  <w:LsdException Locked="false" Priority="46"
644   Name="List Table 1 Light Accent 6"/>
645  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
646  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
647  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
648  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
649  <w:LsdException Locked="false" Priority="51"
650   Name="List Table 6 Colorful Accent 6"/>
651  <w:LsdException Locked="false" Priority="52"
652   Name="List Table 7 Colorful Accent 6"/>
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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";}
1038p.msonormal0, li.msonormal0, div.msonormal0
1039        {mso-style-name:msonormal;
1040        mso-style-noshow:yes;
1041        mso-style-priority:99;
1042        mso-style-unhide:no;
1043        mso-margin-top-alt:auto;
1044        margin-right:0in;
1045        mso-margin-bottom-alt:auto;
1046        margin-left:0in;
1047        mso-pagination:widow-orphan;
1048        font-size:12.0pt;
1049        font-family:"Times New Roman",serif;
1050        mso-fareast-font-family:"Times New Roman";
1051        mso-fareast-theme-font:minor-fareast;}
1052span.DocumentMapChar
1053        {mso-style-name:"Document Map Char";
1054        mso-style-noshow:yes;
1055        mso-style-priority:99;
1056        mso-style-unhide:no;
1057        mso-style-locked:yes;
1058        mso-style-link:"Document Map";
1059        mso-ansi-font-size:8.0pt;
1060        mso-bidi-font-size:8.0pt;
1061        font-family:"Tahoma",sans-serif;
1062        mso-ascii-font-family:Tahoma;
1063        mso-fareast-font-family:"Times New Roman";
1064        mso-fareast-theme-font:minor-fareast;
1065        mso-hansi-font-family:Tahoma;
1066        mso-bidi-font-family:Tahoma;}
1067span.BalloonTextChar
1068        {mso-style-name:"Balloon Text Char";
1069        mso-style-noshow:yes;
1070        mso-style-priority:99;
1071        mso-style-unhide:no;
1072        mso-style-locked:yes;
1073        mso-style-link:"Balloon Text";
1074        mso-ansi-font-size:8.0pt;
1075        mso-bidi-font-size:8.0pt;
1076        font-family:"Tahoma",sans-serif;
1077        mso-ascii-font-family:Tahoma;
1078        mso-fareast-font-family:"Times New Roman";
1079        mso-fareast-theme-font:minor-fareast;
1080        mso-hansi-font-family:Tahoma;
1081        mso-bidi-font-family:Tahoma;}
1082span.SpellE
1083        {mso-style-name:"";
1084        mso-spl-e:yes;}
1085span.GramE
1086        {mso-style-name:"";
1087        mso-gram-e:yes;}
1088.MsoChpDefault
1089        {mso-style-type:export-only;
1090        mso-default-props:yes;
1091        font-size:10.0pt;
1092        mso-ansi-font-size:10.0pt;
1093        mso-bidi-font-size:10.0pt;
1094        font-family:"Calibri",sans-serif;
1095        mso-ascii-font-family:Calibri;
1096        mso-ascii-theme-font:minor-latin;
1097        mso-fareast-font-family:Calibri;
1098        mso-fareast-theme-font:minor-latin;
1099        mso-hansi-font-family:Calibri;
1100        mso-hansi-theme-font:minor-latin;
1101        mso-bidi-font-family:"Times New Roman";
1102        mso-bidi-theme-font:minor-bidi;}
1103@page WordSection1
1104        {size:8.5in 11.0in;
1105        margin:1.0in 1.0in 1.0in 1.0in;
1106        mso-header-margin:.5in;
1107        mso-footer-margin:.5in;
1108        mso-paper-source:0;}
1109div.WordSection1
1110        {page:WordSection1;}
1111 /* List Definitions */
1112 @list l0
1113        {mso-list-id:48263107;
1114        mso-list-type:hybrid;
1115        mso-list-template-ids:454311350 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1116@list l0:level1
1117        {mso-level-tab-stop:none;
1118        mso-level-number-position:left;
1119        text-indent:-.25in;}
1120@list l0:level2
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:level3
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:level4
1131        {mso-level-tab-stop:none;
1132        mso-level-number-position:left;
1133        text-indent:-.25in;}
1134@list l0:level5
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:level6
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 l0:level7
1145        {mso-level-tab-stop:none;
1146        mso-level-number-position:left;
1147        text-indent:-.25in;}
1148@list l0:level8
1149        {mso-level-number-format:alpha-lower;
1150        mso-level-tab-stop:none;
1151        mso-level-number-position:left;
1152        text-indent:-.25in;}
1153@list l0:level9
1154        {mso-level-number-format:roman-lower;
1155        mso-level-tab-stop:none;
1156        mso-level-number-position:right;
1157        text-indent:-9.0pt;}
1158@list l1
1159        {mso-list-id:443815929;
1160        mso-list-type:hybrid;
1161        mso-list-template-ids:-766208474 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1162@list l1:level1
1163        {mso-level-tab-stop:none;
1164        mso-level-number-position:left;
1165        text-indent:-.25in;}
1166@list l1:level2
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:level3
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:level4
1177        {mso-level-tab-stop:none;
1178        mso-level-number-position:left;
1179        text-indent:-.25in;}
1180@list l1:level5
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:level6
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 l1:level7
1191        {mso-level-tab-stop:none;
1192        mso-level-number-position:left;
1193        text-indent:-.25in;}
1194@list l1:level8
1195        {mso-level-number-format:alpha-lower;
1196        mso-level-tab-stop:none;
1197        mso-level-number-position:left;
1198        text-indent:-.25in;}
1199@list l1:level9
1200        {mso-level-number-format:roman-lower;
1201        mso-level-tab-stop:none;
1202        mso-level-number-position:right;
1203        text-indent:-9.0pt;}
1204@list l2
1205        {mso-list-id:608973138;
1206        mso-list-type:hybrid;
1207        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1208@list l2:level1
1209        {mso-level-tab-stop:none;
1210        mso-level-number-position:left;
1211        text-indent:-.25in;}
1212@list l2:level2
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:level3
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:level4
1223        {mso-level-tab-stop:none;
1224        mso-level-number-position:left;
1225        text-indent:-.25in;}
1226@list l2:level5
1227        {mso-level-number-format:alpha-lower;
1228        mso-level-tab-stop:none;
1229        mso-level-number-position:left;
1230        text-indent:-.25in;}
1231@list l2:level6
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1235        text-indent:-9.0pt;}
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1238        mso-level-number-position:left;
1239        text-indent:-.25in;}
1240@list l2:level8
1241        {mso-level-number-format:alpha-lower;
1242        mso-level-tab-stop:none;
1243        mso-level-number-position:left;
1244        text-indent:-.25in;}
1245@list l2:level9
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1247        mso-level-tab-stop:none;
1248        mso-level-number-position:right;
1249        text-indent:-9.0pt;}
1250ol
1251        {margin-bottom:0in;}
1252ul
1253        {margin-bottom:0in;}
1254-->
1255</style>
1256<!--[if gte mso 10]>
1257<style>
1258 /* Style Definitions */
1259 table.MsoNormalTable
1260        {mso-style-name:"Table Normal";
1261        mso-tstyle-rowband-size:0;
1262        mso-tstyle-colband-size:0;
1263        mso-style-noshow:yes;
1264        mso-style-priority:99;
1265        mso-style-parent:"";
1266        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1267        mso-para-margin:0in;
1268        mso-para-margin-bottom:.0001pt;
1269        mso-pagination:widow-orphan;
1270        font-size:10.0pt;
1271        font-family:"Calibri",sans-serif;
1272        mso-ascii-font-family:Calibri;
1273        mso-ascii-theme-font:minor-latin;
1274        mso-hansi-font-family:Calibri;
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1459        mso-tstyle-border-top-themecolor:accent6;
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1468        mso-tstyle-border-right-themecolor:accent6;
1469        mso-tstyle-border-right-themetint:191;
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1471        mso-tstyle-border-insidev:cell-none;
1472        mso-para-margin-top:auto;
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1474        line-height:normal;
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1542</style>
1543<![endif]--><!--[if gte mso 9]><xml>
1544 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1545</xml><![endif]--><!--[if gte mso 9]><xml>
1546 <o:shapelayout v:ext="edit">
1547  <o:idmap v:ext="edit" data="1"/>
1548 </o:shapelayout></xml><![endif]-->
1549</head>
1550
1551<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1552
1553<div class=WordSection1>
1554
1555<h1>Combined X-ray/neutron refinement – PbSO<sub>4</sub></h1>
1556
1557<p class=MsoNormal>In this training exercise you will refine the structure of
1558lead <span class=SpellE>sulphate</span> using both constant wavelength X-ray
1559and neutron data. The problem here is that the two experiments were done at different
1560temperatures (X-ray at room temperature &amp; neutron at low temperature) so
1561the patterns don’t correspond to the same lattice parameters. The structure is
1562orthorhombic with five different atomic sites. The exercise will finish with
1563the generation of the two Fourier maps and you can then see the effects the
1564different neutron scattering lengths and x-ray scattering factors have on the
1565maps. The neutron data was taken on the D1a powder diffractometer at the ILL,
1566Grenoble, France using 1.909Å wavelength neutrons, while the x-ray data was
1567taken on a standard laboratory Bragg-Brentano diffractometer with Cu K<span
1568style='font-family:Symbol'>a</span> radiation.</p>
1569
1570<p class=MsoNormal>We recommend that you do the two exercises <strong><span
1571style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1572mso-hansi-theme-font:minor-latin;mso-bidi-font-weight:normal'>Laboratory X-ray
1573Powder Data</span></strong><strong><span style='font-weight:normal'> </span></strong><strong><span
1574style='font-weight:normal;mso-bidi-font-weight:bold'>and</span> </strong><strong><span
1575style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1576mso-hansi-theme-font:minor-latin;mso-bidi-font-weight:normal'>Neutron CW Powder
1577Data</span></strong><strong><span style='font-weight:normal'> Rietveld
1578refinements</span>.</strong></p>
1579
1580<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1581
1582<h2>Step 1: Read in the data files</h2>
1583
1584<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1585style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1586style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1587the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1588mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1589Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
1590data file</span></b> menu item to read the first data file into GSAS-II. This
1591read option is set to read any of the powder data formats defined for GSAS
1592(angles in <span class=SpellE>centidegrees</span>). Other submenu items will
1593read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1594style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1595mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1596minor-latin'>cif</span></b></span> format or the <span class=SpellE><b
1597style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1598mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1599Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
1600in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1601style='mso-spacerun:yes'>  </span>Change the file directory to <span
1602class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1603"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1604minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>CWCombined</span></b></span><b
1605style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1606mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1607Calibri;mso-bidi-theme-font:minor-latin'>/data</span></b><span
1608style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1609mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1610minor-latin'> to find the file; you will need to change the file type to <b
1611style='mso-bidi-font-weight:normal'>All files (<span class=GramE>*.*</span>)</b>
1612to find the desired file.</span></p>
1613
1614<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1615style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1616style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1617the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1618mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1619Calibri;mso-bidi-theme-font:minor-latin'>PBSO4.CWN</span></b><span
1620style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1621mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1622minor-latin'> data</span> file in the file dialog and press <b
1623style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1624mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1625Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
1626Dialog box asking <b style='mso-bidi-font-weight:normal'><span
1627style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1628mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1629minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
1630normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1631minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1632mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
1633
1634<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1635style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1636style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1637the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1638mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1639Calibri;mso-bidi-theme-font:minor-latin'>inst_d1a.prm</span></b> instrument
1640parameter file in the second dialog and press <b style='mso-bidi-font-weight:
1641normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1642minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1643mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will show the
1644neutron powder data.</p>
1645
1646<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1647style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1648style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
1649use <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1650mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1651Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
1652data file</span></b> menu item to read the second data file into GSAS-II; <span
1653style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1654mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1655minor-latin'>; you will need to change the file type to <b style='mso-bidi-font-weight:
1656normal'>All files (*.*)</b> to find the desired file.</span></p>
1657
1658<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1659style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1660style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1661the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1662mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1663Calibri;mso-bidi-theme-font:minor-latin'>PBSO4.XRA</span></b><span
1664style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1665mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1666minor-latin'> data</span> file in the file dialog and press <b
1667style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1668mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1669Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
1670Dialog box asking <b style='mso-bidi-font-weight:normal'><span
1671style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1672mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1673minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
1674normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1675minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1676mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
1677
1678<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1679style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1680style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1681the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1682mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1683Calibri;mso-bidi-theme-font:minor-latin'>INST_XRY.PRM</span></b> instrument
1684parameter file in the second dialog and press <b style='mso-bidi-font-weight:
1685normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1686minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1687mso-bidi-theme-font:minor-latin'>Open</span></b>. On the plot press the m key;
1688the plot will show both data sets; the x-ray one as green ‘<b style='mso-bidi-font-weight:
1689normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1690minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1691mso-bidi-theme-font:minor-latin'>+</span></b>’ marks and the neutron one as a
1692blue curve.</p>
1693
1694<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1695 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1696 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1697 <v:stroke joinstyle="miter"/>
1698 <v:formulas>
1699  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1700  <v:f eqn="sum @0 1 0"/>
1701  <v:f eqn="sum 0 0 @1"/>
1702  <v:f eqn="prod @2 1 2"/>
1703  <v:f eqn="prod @3 21600 pixelWidth"/>
1704  <v:f eqn="prod @3 21600 pixelHeight"/>
1705  <v:f eqn="sum @0 0 1"/>
1706  <v:f eqn="prod @6 1 2"/>
1707  <v:f eqn="prod @7 21600 pixelWidth"/>
1708  <v:f eqn="sum @8 21600 0"/>
1709  <v:f eqn="prod @7 21600 pixelHeight"/>
1710  <v:f eqn="sum @10 21600 0"/>
1711 </v:formulas>
1712 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1713 <o:lock v:ext="edit" aspectratio="t"/>
1714</v:shapetype><v:shape id="Picture_x0020_14" o:spid="_x0000_i1037" type="#_x0000_t75"
1715 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
1716 <v:imagedata src="Combined%20refinement_files/image001.png" o:title=""/>
1717</v:shape><![endif]--><![if !vml]><img width=700 height=600
1718src="Combined%20refinement_files/image001.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1719
1720<p class=MsoNormal>If you set the focus on the plot (press a mouse button with
1721the cursor in the plot frame) and then press ‘<b style='mso-bidi-font-weight:
1722normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1723minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1724mso-bidi-theme-font:minor-latin'>q</span></b>’, the plot will be redrawn with
1725q(=2<span style='font-family:Symbol'>p</span>/d) as the x-axis putting both
1726data sets on the same scale for easier comparison.</p>
1727
1728<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1729 id="Picture_x0020_15" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
1730 height:450pt;visibility:visible;mso-wrap-style:square'>
1731 <v:imagedata src="Combined%20refinement_files/image002.png" o:title=""/>
1732</v:shape><![endif]--><![if !vml]><img width=700 height=600
1733src="Combined%20refinement_files/image002.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
1734
1735<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1736style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1737mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1738minor-latin'>GSAS-II data tree</span></b> now has two sets of <b
1739style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1740mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1741Calibri;mso-bidi-theme-font:minor-latin'>PWDR</span></b> entries; they can be
1742distinguished by their different data set names. I’ve expanded the window so
1743the entire data tree is shown here.</p>
1744
1745<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1746 id="Picture_x0020_16" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:300pt;
1747 height:434.25pt;visibility:visible;mso-wrap-style:square'>
1748 <v:imagedata src="Combined%20refinement_files/image003.png" o:title=""/>
1749</v:shape><![endif]--><![if !vml]><img width=400 height=579
1750src="Combined%20refinement_files/image003.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
1751
1752<h2>Step 2. Enter the phase information for PbSO<sub>4</sub></h2>
1753
1754<p class=MsoNormal>Lead <span class=SpellE>sulphate</span> has the same
1755structure as BaSO<sub>4</sub>; we will start with the crystallographic
1756information given in <span class=SpellE>Wycoff</span> (“Crystal Structures Vol
17573, p 46). The space group is <b style='mso-bidi-font-weight:normal'><span
1758style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1759mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1760minor-latin'>P n m a</span></b> (don’t forget the spaces between the axial
1761fields) with a = <b style='mso-bidi-font-weight:normal'><span style='font-family:
1762"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1763minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>8.480</span></b>,
1764b = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1765mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1766Calibri;mso-bidi-theme-font:minor-latin'>5.398</span></b> and c = <b
1767style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1768mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1769Calibri;mso-bidi-theme-font:minor-latin'>6.958</span></b>. The coordinates
1770given by <span class=SpellE>Wycoff</span> are</p>
1771
1772<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1773 style='border-collapse:collapse;border:none;mso-border-alt:solid windowtext .5pt;
1774 mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1775 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes;height:14.25pt'>
1776  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1777  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1778  <p class=MsoNormal align=center style='text-align:center'>Type</p>
1779  </td>
1780  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1781  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1782  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1783  <p class=MsoNormal align=center style='text-align:center'>X</p>
1784  </td>
1785  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1786  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1787  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1788  <p class=MsoNormal align=center style='text-align:center'>Y</p>
1789  </td>
1790  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1791  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1792  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1793  <p class=MsoNormal align=center style='text-align:center'>Z</p>
1794  </td>
1795 </tr>
1796 <tr style='mso-yfti-irow:1;height:14.25pt'>
1797  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1798  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1799  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1800  <p class=MsoNormal align=center style='text-align:center'><span class=SpellE>Pb</span></p>
1801  </td>
1802  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1803  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1804  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1805  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1806  <p class=MsoNormal align=center style='text-align:center'>0.1882</p>
1807  </td>
1808  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1809  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1810  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1811  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1812  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1813  </td>
1814  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1815  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1816  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1817  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1818  <p class=MsoNormal align=center style='text-align:center'>0.167</p>
1819  </td>
1820 </tr>
1821 <tr style='mso-yfti-irow:2;height:14.25pt'>
1822  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1823  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1824  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1825  <p class=MsoNormal align=center style='text-align:center'>S</p>
1826  </td>
1827  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1828  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1829  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1830  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1831  <p class=MsoNormal align=center style='text-align:center'>0.063</p>
1832  </td>
1833  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1834  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1835  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1836  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1837  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1838  </td>
1839  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1840  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1841  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1842  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1843  <p class=MsoNormal align=center style='text-align:center'>0.686</p>
1844  </td>
1845 </tr>
1846 <tr style='mso-yfti-irow:3;height:14.25pt'>
1847  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1848  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1849  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1850  <p class=MsoNormal align=center style='text-align:center'>O</p>
1851  </td>
1852  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1853  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1854  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1855  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1856  <p class=MsoNormal align=center style='text-align:center'>-0.095</p>
1857  </td>
1858  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1859  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1860  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1861  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1862  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1863  </td>
1864  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1865  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1866  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1867  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1868  <p class=MsoNormal align=center style='text-align:center'>0.600</p>
1869  </td>
1870 </tr>
1871 <tr style='mso-yfti-irow:4;height:14.25pt'>
1872  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1873  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1874  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1875  <p class=MsoNormal align=center style='text-align:center'>O</p>
1876  </td>
1877  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1878  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1879  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1880  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1881  <p class=MsoNormal align=center style='text-align:center'>0.181</p>
1882  </td>
1883  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1884  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1885  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1886  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1887  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1888  </td>
1889  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1890  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1891  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1892  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1893  <p class=MsoNormal align=center style='text-align:center'>0.543</p>
1894  </td>
1895 </tr>
1896 <tr style='mso-yfti-irow:5;mso-yfti-lastrow:yes;height:14.25pt'>
1897  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1898  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1899  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1900  <p class=MsoNormal align=center style='text-align:center'>O</p>
1901  </td>
1902  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1903  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1904  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1905  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1906  <p class=MsoNormal align=center style='text-align:center'>0.085</p>
1907  </td>
1908  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1909  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1910  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1911  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1912  <p class=MsoNormal align=center style='text-align:center'>0.026</p>
1913  </td>
1914  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1915  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1916  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1917  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1918  <p class=MsoNormal align=center style='text-align:center'>0.806</p>
1919  </td>
1920 </tr>
1921</table>
1922
1923<p class=MsoNormal>Begin by selecting <b style='mso-bidi-font-weight:normal'><span
1924style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1925mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1926minor-latin'>Data/Add phase</span></b> in the <b style='mso-bidi-font-weight:
1927normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1928minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1929mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu, use <b
1930style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1931mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1932Calibri;mso-bidi-theme-font:minor-latin'>PbSO4</span></b> for the phase name
1933and then fill in the space group and lattice parameters in the <b
1934style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1935mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1936Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab of the <b
1937style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1938mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1939Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
1940window. When done, you should have</p>
1941
1942<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1943 id="Picture_x0020_17" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:487.5pt;
1944 height:375pt;visibility:visible;mso-wrap-style:square'>
1945 <v:imagedata src="Combined%20refinement_files/image004.png" o:title=""/>
1946</v:shape><![endif]--><![if !vml]><img width=650 height=500
1947src="Combined%20refinement_files/image004.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1948
1949<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
1950style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1951mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1952minor-latin'>Atoms</span></b> tab, select <b style='mso-bidi-font-weight:normal'><span
1953style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1954mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1955minor-latin'>Edit/Append</span></b> atom 5 times to fill in sufficient blank
1956atoms for this structure. Then fill in the atom <b style='mso-bidi-font-weight:
1957normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1958minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1959mso-bidi-theme-font:minor-latin'>Type</span></b> and <b style='mso-bidi-font-weight:
1960normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1961minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1962mso-bidi-theme-font:minor-latin'>xyz</span></b> positions. When done, you
1963should have</p>
1964
1965<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
1966style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_18"
1967 o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;height:225pt;
1968 visibility:visible;mso-wrap-style:square'>
1969 <v:imagedata src="Combined%20refinement_files/image005.png" o:title=""/>
1970</v:shape><![endif]--><![if !vml]><img width=700 height=300
1971src="Combined%20refinement_files/image005.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1972
1973<h2>Step 3. Add data to the phase</h2>
1974
1975<p class=MsoNormal>Next you have to select the powder patterns to be used for
1976the PbSO<sub>4</sub> phase. To start select the <b style='mso-bidi-font-weight:
1977normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1978minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1979mso-bidi-theme-font:minor-latin'>Data</span></b> tab of the <b
1980style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1981mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1982Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
1983window. Then select the <b style='mso-bidi-font-weight:normal'><span
1984style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1985mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1986minor-latin'>Edit/Add powder histograms</span></b> menu item; select <b
1987style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1988mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1989Calibri;mso-bidi-theme-font:minor-latin'>All PWDR</span></b> to include both
1990patterns and press <b style='mso-bidi-font-weight:normal'><span
1991style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1992mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1993minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
1994style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1995mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1996minor-latin'>Phase data for PBSO4</span></b> window will list both patterns </p>
1997
1998<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1999 id="Picture_x0020_19" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:359.25pt;
2000 height:375pt;visibility:visible;mso-wrap-style:square'>
2001 <v:imagedata src="Combined%20refinement_files/image006.png" o:title=""/>
2002</v:shape><![endif]--><![if !vml]><img width=479 height=500
2003src="Combined%20refinement_files/image006.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2004
2005<h2>Step 4. 1<sup>st</sup> Rietveld refinement</h2>
2006
2007<p class=MsoNormal>Now do a preliminary Rietveld refinement; GSAS-II will first
2008ask for a project file name. We assume <b style='mso-bidi-font-weight:normal'><span
2009style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2010mso-hansi-theme-font:minor-latin'>NXPbSO4</span></b>.gpx is used (don’t put in
2011the extension). The refinement will finish with Rwp~26% for the neutron data
2012and Rwp~41% for the X-ray pattern. Now look closely at the fit. The plot should
2013be in q and with just one pattern selected (use ‘<b style='mso-bidi-font-weight:
2014normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2015minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2016mso-bidi-theme-font:minor-latin'>q</span></b>’ and ‘<b style='mso-bidi-font-weight:
2017normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2018minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2019mso-bidi-theme-font:minor-latin'>m</span></b>’ options on the plot to get
2020there). Although the fit is poor, the calculated peaks appear to be close to
2021the right positions in the x-ray pattern</p>
2022
2023<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2024 id="Picture_x0020_20" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
2025 height:450pt;visibility:visible;mso-wrap-style:square'>
2026 <v:imagedata src="Combined%20refinement_files/image007.png" o:title=""/>
2027</v:shape><![endif]--><![if !vml]><img width=700 height=600
2028src="Combined%20refinement_files/image007.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2029
2030<p class=MsoNormal>but are shifted to lower q in the neutron pattern.</p>
2031
2032<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2033 id="Picture_x0020_21" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
2034 height:450pt;visibility:visible;mso-wrap-style:square'>
2035 <v:imagedata src="Combined%20refinement_files/image008.png" o:title=""/>
2036</v:shape><![endif]--><![if !vml]><img width=700 height=600
2037src="Combined%20refinement_files/image008.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2038
2039<p class=MsoNormal>This is the result of thermal expansion of PbSO<sub>4</sub>
2040and the lower temperature used for the neutron data collection.</p>
2041
2042<h2>Step 5. Select some parameters and 2<sup>nd</sup> Rietveld refinement</h2>
2043
2044<p class=MsoNormal>To improve the refinement you should first select the <b
2045style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2046mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2047Calibri;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b
2048style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2049mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2050Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab of the <b
2051style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2052mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2053Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> window
2054and then select <b style='mso-bidi-font-weight:normal'><span style='font-family:
2055"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2056minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2057in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2058mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2059Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
2060The neutron <span class=SpellE>Rwp</span> will improve (~25%) but the x-ray <span
2061class=SpellE>Rwp</span> will be a bit worse (~43%) as the least squares seeks a
2062global minimum.</p>
2063
2064<h2>Step 6. Allow for thermal expansion and 3<sup>rd</sup> Rietveld refinement</h2>
2065
2066<p class=MsoNormal>In GSAS-II there are explicit parameters for thermal
2067“strain”; find them in the <b style='mso-bidi-font-weight:normal'><span
2068style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2069mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2070minor-latin'>Data</span></b> tab in the <b style='mso-bidi-font-weight:normal'><span
2071style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2072mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2073minor-latin'>Phase data for PbSO4</span></b> window. Select the <b
2074style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2075mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
2076PBSO4.CWN</span></b> entry for the neutron data. I’ve expanded the window
2077slightly to see everything</p>
2078
2079<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2080 id="Picture_x0020_22" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:359.25pt;
2081 height:375pt;visibility:visible;mso-wrap-style:square'>
2082 <v:imagedata src="Combined%20refinement_files/image009.png" o:title=""/>
2083</v:shape><![endif]--><![if !vml]><img width=479 height=500
2084src="Combined%20refinement_files/image009.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
2085
2086<p class=MsoNormal>Select the three parameters (<b style='mso-bidi-font-weight:
2087normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2088minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2089mso-bidi-theme-font:minor-latin'>D11</span></b>, <b style='mso-bidi-font-weight:
2090normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2091minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2092mso-bidi-theme-font:minor-latin'>D22</span></b> and <b style='mso-bidi-font-weight:
2093normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2094minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2095mso-bidi-theme-font:minor-latin'>D33</span></b>) under <b style='mso-bidi-font-weight:
2096normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2097minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2098mso-bidi-theme-font:minor-latin'>Hydrostatic/Elastic strain</span></b> for
2099refinement and do another Rietveld refinement. There is immediate improvement
2100for both data sets; the neutron Rwp~11% and the x-ray Rwp~31%. Moreover, the
2101peaks are in the right places for both data sets, although the shapes aren’t
2102right. We will deal with them next.</p>
2103
2104<h2>Step 7. Crystallite size and <span class=SpellE>mustrain</span> selection
2105and 4<sup>th</sup> Rietveld refinement</h2>
2106
2107<p class=MsoNormal>The peak shapes are affected by sample broadening; the
2108relevant parameters are found in the <b style='mso-bidi-font-weight:normal'><span
2109style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2110mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2111minor-latin'>Data</span></b> tab of <b style='mso-bidi-font-weight:normal'><span
2112style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2113mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2114minor-latin'>Phase data for PbSO4</span></b> window. There is a set for each
2115powder pattern. However, the neutron data is of much lower resolution than the
2116x-ray data and is thus less sensitive to sample broadening effects. Select <span
2117class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2118"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2119minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Cryst</span></b></span><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'>. size(</span></b><b style='mso-bidi-font-weight:
2123normal'><span style='font-family:Symbol;mso-bidi-font-family:Calibri;
2124mso-bidi-theme-font:minor-latin'>m</span></b><b style='mso-bidi-font-weight:
2125normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2126minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2127mso-bidi-theme-font:minor-latin'>m)</span></b> and <span class=SpellE><b
2128style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2129mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2130Calibri;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span> only for
2131the x-ray data (2 parameters) and then do another Rietveld refinement. The
2132x-ray fit is significantly improved (Rwp~24%) while the neutron fit is
2133unchanged (Rwp~11%). Examine the two plots in detail; the neutron plot shows
2134mostly differences in peak intensity and the x-ray data shows differences in
2135peak positions.</p>
2136
2137<h2>Step 8. Structure and x-ray sample displacement and 5<sup>th</sup> Rietveld
2138refinement</h2>
2139
2140<p class=MsoNormal>The peak intensity differences in the neutron case are more
2141apparent than in the x-ray case because all atoms contribute about equally to
2142the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates
2143the x-ray pattern. On the other hand, the sample position in a Bragg-Brentano
2144diffractometer is almost never properly located tangent to the focusing circle.
2145So we’ll refine these things next.</p>
2146
2147<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2148style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2149style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2150the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2151mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2152Calibri;mso-bidi-theme-font:minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> item
2153in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2154mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2155Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
2156select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2157mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2158Calibri;mso-bidi-theme-font:minor-latin'>Sample Parameters</span></b>. Check <b
2159style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2160mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2161Calibri;mso-bidi-theme-font:minor-latin'>Sample displacement</span></b> for
2162refinement and make sure <b style='mso-bidi-font-weight:normal'><span
2163style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2164mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b> is the <b
2165style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2166mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Diffractometer
2167type</span></b>.</p>
2168
2169<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2170style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2171style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2172<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2173mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2174Calibri;mso-bidi-theme-font:minor-latin'>Phases/PbSO4</span></b> in the <b
2175style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2176mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2177Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
2178select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2179"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2180minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2181tab. Double click the <b style='mso-bidi-font-weight:normal'><span
2182style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2183mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2184minor-latin'>refine</span></b> column heading. Select <b style='mso-bidi-font-weight:
2185normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2186minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2187mso-bidi-theme-font:minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:
2188normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2189minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2190mso-bidi-theme-font:minor-latin'>U</span></b> for refinement and press <b
2191style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2192mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2193Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>.</p>
2194
2195<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2196style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2197style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
2198the Rietveld refinement. The fit improves on both patterns; <span class=SpellE>Rwp</span>=8.05%
2199for the neutron data and <span class=SpellE>Rwp</span>=13.64% for the x-ray
2200data.</p>
2201
2202<h2>Step 9. Instrument parameters <span class=Heading2Char><span
2203style='font-weight:normal'>a</span></span>nd 6<sup>th</sup> Rietveld refinement</h2>
2204
2205<p class=MsoNormal>Finally (perhaps), we can do the refinement of the <b
2206style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2207mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2208Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
2209normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2210minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2211mso-bidi-theme-font:minor-latin'>V</span></b> and &amp; <b style='mso-bidi-font-weight:
2212normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2213minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2214mso-bidi-theme-font:minor-latin'>W</span></b> Gaussian profile parameters for
2215both data sets and the neutron <b style='mso-bidi-font-weight:normal'><span
2216style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2217mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2218minor-latin'>Zero</span></b> point. These are found in the Instrument
2219Parameters item under each <b style='mso-bidi-font-weight:normal'><span
2220style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2221mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2222minor-latin'>PWDR</span></b> entry in the <b style='mso-bidi-font-weight:normal'><span
2223style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2224mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2225minor-latin'>GSAS-II data tree</span></b>. Don’t refine the x-ray <b
2226style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2227mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2228Calibri;mso-bidi-theme-font:minor-latin'>Zero</span></b>, that isn’t usually
2229the problem if the instrument is reasonably well cared for (zero calibration
2230makes it 0.001<span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
2231mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;mso-symbol-font-family:
2232Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>°</span></span>
2233or better). Additional changes to consider are to move the lower limit on the
2234x-ray and neutron data to just below the 1<sup>st</sup> peak, set the upper
2235limit to the gap just below the end of the neutron pattern. With this the final
2236<span class=SpellE>Rwp</span>=5.07% for the neutron data and <span
2237class=SpellE>Rwp</span>=10.80% for the x-ray data. The x-ray plot is</p>
2238
2239<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2240 id="Picture_x0020_23" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
2241 height:450pt;visibility:visible;mso-wrap-style:square'>
2242 <v:imagedata src="Combined%20refinement_files/image010.png" o:title=""/>
2243</v:shape><![endif]--><![if !vml]><img width=700 height=600
2244src="Combined%20refinement_files/image010.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2245
2246<p class=MsoNormal>I adjusted the plot with the <b style='mso-bidi-font-weight:
2247normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2248minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2249mso-bidi-theme-font:minor-latin'>Pan</span></b> button and repositioned the
2250reflection tick marks; they can be dragged anywhere with the mouse. The neutron
2251pattern looks like</p>
2252
2253<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2254 id="Picture_x0020_25" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
2255 height:450pt;visibility:visible;mso-wrap-style:square'>
2256 <v:imagedata src="Combined%20refinement_files/image011.png" o:title=""/>
2257</v:shape><![endif]--><![if !vml]><img width=700 height=600
2258src="Combined%20refinement_files/image011.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2259
2260<p class=MsoNormal>Again I repositioned the plot and the reflection tick marks.
2261The NXPbSO4.lst file contains the complete refinement results (some lines have
2262been trimmed).</p>
2263
2264<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2265font-family:"Courier New";font-weight:normal'>Refinement results:<o:p></o:p></span></h2>
2266
2267<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2268font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2269
2270<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2271font-family:"Courier New";font-weight:normal'><span
2272style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>13<span
2273style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
2274style='mso-spacerun:yes'>  </span>8528<span style='mso-spacerun:yes'> 
2275</span>Number of parameters:<span style='mso-spacerun:yes'>  </span>40<o:p></o:p></span></h2>
2276
2277<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2278font-family:"Courier New";font-weight:normal'><span
2279style='mso-spacerun:yes'> </span>Refinement time =<span
2280style='mso-spacerun:yes'>   </span>23.557s,<span style='mso-spacerun:yes'>  
2281</span><span style='mso-spacerun:yes'> </span>5.889s/cycle, for 4 cycles<o:p></o:p></span></h2>
2282
2283<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2284font-family:"Courier New";font-weight:normal'><span
2285style='mso-spacerun:yes'> </span><span class=SpellE>wR</span> =<span
2286style='mso-spacerun:yes'>    </span>6.91%, chi**2 =<span
2287style='mso-spacerun:yes'>      </span>47803.1, reduced chi**2 =<span
2288style='mso-spacerun:yes'>   </span>5.63<o:p></o:p></span></h2>
2289
2290<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2291font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2292
2293<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2294font-family:"Courier New";font-weight:normal'><span
2295style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></h2>
2296
2297<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2298font-family:"Courier New";font-weight:normal'><span
2299style='mso-spacerun:yes'> </span>Result for phase:<span
2300style='mso-spacerun:yes'>  </span>PbSO4<o:p></o:p></span></h2>
2301
2302<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2303font-family:"Courier New";font-weight:normal'><span
2304style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></h2>
2305
2306<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2307font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2308</span><span class=GramE>names :</span><span
2309style='mso-spacerun:yes'>            </span>A11<span
2310style='mso-spacerun:yes'>            </span>A22<span
2311style='mso-spacerun:yes'>            </span>A33<span
2312style='mso-spacerun:yes'>            </span>A12<span
2313style='mso-spacerun:yes'>            </span>A13<span
2314style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></h2>
2315
2316<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2317font-family:"Courier New";font-weight:normal'><span
2318style='mso-spacerun:yes'> </span><span
2319style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>   
2320</span>0.013905146<span style='mso-spacerun:yes'>    </span>0.034308990<span
2321style='mso-spacerun:yes'>    </span>0.020642804<span
2322style='mso-spacerun:yes'>    </span>0.000000000<span
2323style='mso-spacerun:yes'>    </span>0.000000000<span
2324style='mso-spacerun:yes'>    </span>0.000000000<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 style='mso-spacerun:yes'> 
2328</span><span class=SpellE><span class=GramE>esds</span></span><span
2329class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2330style='mso-spacerun:yes'>    </span>0.000000343<span
2331style='mso-spacerun:yes'>    </span>0.000000851<span
2332style='mso-spacerun:yes'>    </span>0.000000517<span
2333style='mso-spacerun:yes'>                                             </span><o:p></o:p></span></h2>
2334
2335<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2336font-family:"Courier New";font-weight:normal'><span
2337style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></h2>
2338
2339<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2340font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2341</span><span class=GramE>names :</span><span
2342style='mso-spacerun:yes'>           </span>a<span
2343style='mso-spacerun:yes'>           </span>b<span
2344style='mso-spacerun:yes'>        </span><span
2345style='mso-spacerun:yes'>   </span>c<span style='mso-spacerun:yes'>      
2346</span>alpha<span style='mso-spacerun:yes'>        </span>beta<span
2347style='mso-spacerun:yes'>       </span>gamma<span
2348style='mso-spacerun:yes'>      </span>Volume<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>values:<span style='mso-spacerun:yes'>    </span>8.480320<span
2353style='mso-spacerun:yes'>    </span>5.398785<span style='mso-spacerun:yes'>   
2354</span>6.960103<span style='mso-spacerun:yes'>     </span>90.0000<span
2355style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
2356</span>90.0000<span style='mso-spacerun:yes'>     </span>318.657<o:p></o:p></span></h2>
2357
2358<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2359font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2360</span><span class=SpellE><span class=GramE>esds</span></span><span
2361class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2362style='mso-spacerun:yes'>    </span>0.000105<span style='mso-spacerun:yes'>   
2363</span>0.000067<span style='mso-spacerun:yes'>    </span>0.000087<span
2364style='mso-spacerun:yes'>                                          
2365</span>0.007<o:p></o:p></span></h2>
2366
2367<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2368font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2369
2370<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2371font-family:"Courier New";font-weight:normal'><span
2372style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></h2>
2373
2374<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2375font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
2376</span>name<span style='mso-spacerun:yes'>      </span>x<span
2377style='mso-spacerun:yes'>         </span>y<span
2378style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
2379</span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
2380class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
2381style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
2382</span>U33<span style='mso-spacerun:yes'>     </span>U12<span
2383style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
2384</span>U23<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'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2388
2389<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2390font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
2391</span><span class=SpellE><span class=GramE>Pb</span></span><span class=GramE>(</span>1)<span
2392style='mso-spacerun:yes'>     </span><span class=SpellE>Pb</span>:<o:p></o:p></span></h2>
2393
2394<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2395font-family:"Courier New";font-weight:normal'><span
2396style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 
2397</span><span style='mso-spacerun:yes'> </span>0.18751<span
2398style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2399</span>0.16722<span style='mso-spacerun:yes'>   </span>1.000 0.02078<o:p></o:p></span></h2>
2400
2401<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2402font-family:"Courier New";font-weight:normal'><span
2403style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2404style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
2405</span>0.00008<span style='mso-spacerun:yes'>             </span>0.00011<span
2406style='mso-spacerun:yes'>         </span>0.00022<o:p></o:p></span></h2>
2407
2408<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2409font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
2410</span><span class=GramE>S(</span>2)<span style='mso-spacerun:yes'>     
2411</span>S:<o:p></o:p></span></h2>
2412
2413<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2414font-family:"Courier New";font-weight:normal'><span
2415style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2416</span>0.06462<span style='mso-spacerun:yes'>   </span>0.25000<span
2417style='mso-spacerun:yes'>   </span>0.68334<span style='mso-spacerun:yes'>  
2418</span>1.000 0.00773<o:p></o:p></span></h2>
2419
2420<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2421font-family:"Courier New";font-weight:normal'><span
2422style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2423style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
2424</span>0.00029<span style='mso-spacerun:yes'>             </span>0.00039<span
2425style='mso-spacerun:yes'>         </span>0.00057<o:p></o:p></span></h2>
2426
2427<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2428font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
2429</span><span class=GramE>O(</span>3)<span style='mso-spacerun:yes'>     
2430</span>O:<o:p></o:p></span></h2>
2431
2432<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2433font-family:"Courier New";font-weight:normal'><span
2434style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 
2435</span>-0.09299<span style='mso-spacerun:yes'>   </span>0.25000<span
2436style='mso-spacerun:yes'>   </span>0.59540<span style='mso-spacerun:yes'>  
2437</span>1.000 0.02549<o:p></o:p></span></h2>
2438
2439<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2440font-family:"Courier New";font-weight:normal'><span
2441style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2442style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
2443</span>0.00022<span style='mso-spacerun:yes'>             </span>0.00024<span
2444style='mso-spacerun:yes'>         </span>0.00050<o:p></o:p></span></h2>
2445
2446<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2447font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
2448</span><span class=GramE>O(</span>4)<span style='mso-spacerun:yes'>     
2449</span>O:<o:p></o:p></span></h2>
2450
2451<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2452font-family:"Courier New";font-weight:normal'><span
2453style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2454</span>0.19438<span style='mso-spacerun:yes'>   </span>0.25000<span
2455style='mso-spacerun:yes'>   </span>0.54265<span style='mso-spacerun:yes'>  
2456</span>1.000 0.01787<o:p></o:p></span></h2>
2457
2458<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2459font-family:"Courier New";font-weight:normal'><span
2460style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2461style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
2462</span>0.00021<span style='mso-spacerun:yes'>             </span>0.00027<span
2463style='mso-spacerun:yes'>         </span>0.00045<o:p></o:p></span></h2>
2464
2465<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2466font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
2467</span><span class=GramE>O(</span>5)<span style='mso-spacerun:yes'>     
2468</span>O:<o:p></o:p></span></h2>
2469
2470<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2471font-family:"Courier New";font-weight:normal'><span
2472style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2473</span>0.08089<span style='mso-spacerun:yes'>   </span>0.02686<span
2474style='mso-spacerun:yes'>   </span>0.80924<span style='mso-spacerun:yes'>  
2475</span>1.000 0.01766<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'><span
2479style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2480style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
2481</span>0.00013<span style='mso-spacerun:yes'>   </span>0.00019<span
2482style='mso-spacerun:yes'>   </span>0.00017<span
2483style='mso-spacerun:yes'>         </span>0.00031<o:p></o:p></span></h2>
2484
2485<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2486font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2487
2488<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2489font-family:"Courier New";font-weight:normal'><span
2490style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> 
2491</span>PbSO<span class=GramE>4<span style='mso-spacerun:yes'>  </span>in</span>
2492histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.CWN Bank 1<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'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2496
2497<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2498font-family:"Courier New";font-weight:normal'><span
2499style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.21%, 6.31% on
2500198 reflections<o:p></o:p></span></h2>
2501
2502<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2503font-family:"Courier New";font-weight:normal'><span
2504style='mso-spacerun:yes'> </span>Bragg intensity sum = 4.36e+05<o:p></o:p></span></h2>
2505
2506<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2507font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2508
2509<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2510font-family:"Courier New";font-weight:normal'><span
2511style='mso-spacerun:yes'> </span>Hydrostatic/elastic strain: <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>name<span
2516style='mso-spacerun:yes'>  </span>:</span><span
2517style='mso-spacerun:yes'>         </span>D11<span
2518style='mso-spacerun:yes'>         </span>D22<span
2519style='mso-spacerun:yes'>         </span>D33<o:p></o:p></span></h2>
2520
2521<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2522font-family:"Courier New";font-weight:normal'><span
2523style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2524style='mso-spacerun:yes'>   </span>5.144e-05<span style='mso-spacerun:yes'>  
2525</span>0.0001387<span style='mso-spacerun:yes'>   </span>8.052e-05<o:p></o:p></span></h2>
2526
2527<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2528font-family:"Courier New";font-weight:normal'><span
2529style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2530style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
2531</span>4.895e-07 <span style='mso-spacerun:yes'>  </span>1.236e-06<span
2532style='mso-spacerun:yes'>   </span>7.712e-07<o:p></o:p></span></h2>
2533
2534<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2535font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2536
2537<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2538font-family:"Courier New";font-weight:normal'><span
2539style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> 
2540</span>PbSO<span class=GramE>4<span style='mso-spacerun:yes'>  </span>in</span>
2541histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.XRA Bank 1<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'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2545
2546<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2547font-family:"Courier New";font-weight:normal'><span
2548style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.48%, 8.32% on 384
2549reflections<o:p></o:p></span></h2>
2550
2551<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2552font-family:"Courier New";font-weight:normal'><span
2553style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.6e+06<o:p></o:p></span></h2>
2554
2555<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2556font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</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'><span
2560style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
2561</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.24383,
2562sig:<span style='mso-spacerun:yes'>  </span>0.1755 LG mix <span class=SpellE>coeff</span>.:<span
2563style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
2564
2565<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2566font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2567
2568<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2569font-family:"Courier New";font-weight:normal'><span
2570style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
2571isotropic equatorial:<span style='mso-spacerun:yes'>      </span>1753.9,
2572sig:<span style='mso-spacerun:yes'>    </span>80.6 LG mix <span class=SpellE>coeff</span>.:<span
2573style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
2574
2575<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2576font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</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'><span
2580style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2581</span>PWDR PBSO4.CWN Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
2582</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></h2>
2583
2584<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2585font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2586
2587<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2588font-family:"Courier New";font-weight:normal'><span
2589style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2>
2590
2591<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2592font-family:"Courier New";font-weight:normal'><span
2593style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2594= 5.07% on 2731 observations in this histogram<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>Other residuals: R = 4.18%, <span
2599class=SpellE>Rb</span> = 4.20%, <span class=SpellE>wRb</span> = 4.88% <span
2600class=SpellE>wRmin</span> = 1.90%<o:p></o:p></span></h2>
2601
2602<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2603font-family:"Courier New";font-weight:normal'><span
2604style='mso-spacerun:yes'> </span>Instrument type:<span
2605style='mso-spacerun:yes'>  </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></h2>
2606
2607<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2608font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2609
2610<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2611font-family:"Courier New";font-weight:normal'><span
2612style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2>
2613
2614<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2615font-family:"Courier New";font-weight:normal'><span
2616style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2617style='mso-spacerun:yes'>         </span>Scale<span
2618style='mso-spacerun:yes'>    </span>Absorption<span
2619style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2620style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></h2>
2621
2622<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2623font-family:"Courier New";font-weight:normal'><span
2624style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>    
2625</span>9063.9562<span style='mso-spacerun:yes'>        </span>0.0000<span
2626style='mso-spacerun:yes'>        </span>0.0000<span
2627style='mso-spacerun:yes'>    </span><span
2628style='mso-spacerun:yes'>    </span>0.0000<o:p></o:p></span></h2>
2629
2630<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2631font-family:"Courier New";font-weight:normal'><span
2632style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2633style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>      
2634</span>31.4611<span
2635style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
2636
2637<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2638font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2639
2640<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2641font-family:"Courier New";font-weight:normal'><span
2642style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2>
2643
2644<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2645font-family:"Courier New";font-weight:normal'><span
2646style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2647style='mso-spacerun:yes'>         </span>Lam<span style='mso-spacerun:yes'>   
2648</span><span class=SpellE>Polariz</span>.<span style='mso-spacerun:yes'>       
2649</span>SH/L<span style='mso-spacerun:yes'>           </span>U<span
2650style='mso-spacerun:yes'>           </span>V<span
2651style='mso-spacerun:yes'>           </span>W<span
2652style='mso-spacerun:yes'>           </span>X<o:p></o:p></span></h2>
2653
2654<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2655font-family:"Courier New";font-weight:normal'><span
2656style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2657style='mso-spacerun:yes'>    </span>1.909000<span style='mso-spacerun:yes'>   
2658</span>0.000000<span style='mso-spacerun:yes'>    </span>0.002000<span
2659style='mso-spacerun:yes'>  </span>243.888154 -772.500296<span
2660style='mso-spacerun:yes'>  </span>788.232160<span style='mso-spacerun:yes'>   
2661</span>0.000000<o:p></o:p></span></h2>
2662
2663<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2664font-family:"Courier New";font-weight:normal'><span
2665style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2666style='mso-spacerun:yes'>  </span>:</span><span
2667style='mso-spacerun:yes'>                                       
2668</span>5.698494<span style='mso-spacerun:yes'>   </span>13.206780<span
2669style='mso-spacerun:yes'>    </span>6.946070<span
2670style='mso-spacerun:yes'>            </span><o:p></o:p></span></h2>
2671
2672<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2673font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2674
2675<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2676font-family:"Courier New";font-weight:normal'><span
2677style='mso-spacerun:yes'> </span>Instrument Parameters:<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>names :</span><span
2682style='mso-spacerun:yes'>           </span>Y<span
2683style='mso-spacerun:yes'>        </span>Zero<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>value :</span><span
2688style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>  
2689</span>-0.144397<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'><span
2693style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2694style='mso-spacerun:yes'>  </span>:</span><span
2695style='mso-spacerun:yes'>                </span>0.001048<o:p></o:p></span></h2>
2696
2697<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2698font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2699
2700<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2701font-family:"Courier New";font-weight:normal'><span
2702style='mso-spacerun:yes'> </span>Background function:<span
2703style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><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>value :</span><span
2708style='mso-spacerun:yes'>      </span>225.9<span style='mso-spacerun:yes'>    
2709</span>35.87<span style='mso-spacerun:yes'>     </span>1.165<o:p></o:p></span></h2>
2710
2711<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2712font-family:"Courier New";font-weight:normal'><span
2713style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2714style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>    
2715</span>0.4873<span style='mso-spacerun:yes'>    </span>0.7957<span
2716style='mso-spacerun:yes'>     </span>1.272<o:p></o:p></span></h2>
2717
2718<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2719font-family:"Courier New";font-weight:normal'><span
2720style='mso-spacerun:yes'> </span>Background sums: empirical 1.06e+03, Debye 0,
2721peaks 0, Total 1.06e+03<o:p></o:p></span></h2>
2722
2723<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2724font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</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'><span
2728style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2729</span>PWDR PBSO4.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
2730</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>1<o:p></o:p></span></h2>
2731
2732<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2733font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
2734
2735<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2736font-family:"Courier New";font-weight:normal'><span
2737style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2>
2738
2739<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2740font-family:"Courier New";font-weight:normal'><span
2741style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2742= 10.80% on 5797 observations in this histogram<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>Other residuals: R = 8.17%, <span
2747class=SpellE>Rb</span> = 8.17%, <span class=SpellE>wRb</span> = 10.95% <span
2748class=SpellE>wRmin</span> = 4.88%<o:p></o:p></span></h2>
2749
2750<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2751font-family:"Courier New";font-weight:normal'><span
2752style='mso-spacerun:yes'> </span>Instrument type:<span
2753style='mso-spacerun:yes'>  </span>Bragg-Brentano<o:p></o:p></span></h2>
2754
2755<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2756font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2757
2758<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2759font-family:"Courier New";font-weight:normal'><span
2760style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2>
2761
2762<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2763font-family:"Courier New";font-weight:normal'><span
2764style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2765style='mso-spacerun:yes'>         </span>Scale<span
2766style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
2767</span>Transparency<span style='mso-spacerun:yes'>    </span><span
2768class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'>    </span><span
2769class=SpellE>SurfRoughB</span><o:p></o:p></span></h2>
2770
2771<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2772font-family:"Courier New";font-weight:normal'><span
2773style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>      
2774</span>10.1375<span style='mso-spacerun:yes'>       </span>74.6109<span
2775style='mso-spacerun:yes'>        </span>0.0000<span
2776style='mso-spacerun:yes'>        </span>0.0000<span
2777style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></h2>
2778
2779<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2780font-family:"Courier New";font-weight:normal'><span
2781style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2782style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>   
2783</span><span style='mso-spacerun:yes'>    </span>0.0318<span
2784style='mso-spacerun:yes'>        </span>0.6693<span
2785style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
2786
2787<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2788font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2789
2790<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2791font-family:"Courier New";font-weight:normal'><span
2792style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2>
2793
2794<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2795font-family:"Courier New";font-weight:normal'><span
2796style='mso-spacerun:yes'> </span><span class=GramE>names :</span>
2797I(L2)/I(L1)<span style='mso-spacerun:yes'>    </span><span class=SpellE>Polariz</span>.<span
2798style='mso-spacerun:yes'>        </span>SH/L<span
2799style='mso-spacerun:yes'>           </span>U<o:p></o:p></span></h2>
2800
2801<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2802font-family:"Courier New";font-weight:normal'><span
2803style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2804style='mso-spacerun:yes'>    </span>0.500000<span style='mso-spacerun:yes'>   
2805</span>0.700000<span style='mso-spacerun:yes'>    </span>0.002000<span
2806style='mso-spacerun:yes'>    </span>5.358953<o:p></o:p></span></h2>
2807
2808<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2809font-family:"Courier New";font-weight:normal'><span
2810style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2811style='mso-spacerun:yes'>  </span>:</span><span
2812style='mso-spacerun:yes'>                                        </span>0.813447<o:p></o:p></span></h2>
2813
2814<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2815font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</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>Instrument Parameters:<o:p></o:p></span></h2>
2820
2821<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2822font-family:"Courier New";font-weight:normal'><span
2823style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2824style='mso-spacerun:yes'>           </span>V<span
2825style='mso-spacerun:yes'>           </span>W<span
2826style='mso-spacerun:yes'>           </span>X<span
2827style='mso-spacerun:yes'>           </span>Y<span
2828style='mso-spacerun:yes'>        </span>Zero<o:p></o:p></span></h2>
2829
2830<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2831font-family:"Courier New";font-weight:normal'><span
2832style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2833style='mso-spacerun:yes'>  </span>-22.386449<span style='mso-spacerun:yes'>  
2834</span>12.608670<span style='mso-spacerun:yes'>    </span>0.000000<span
2835style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>   
2836</span>0.000000<o:p></o:p></span></h2>
2837
2838<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2839font-family:"Courier New";font-weight:normal'><span
2840style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2841style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>   
2842</span>1.520339<span style='mso-spacerun:yes'>    </span>0.579480<span
2843style='mso-spacerun:yes'>                                    </span><o:p></o:p></span></h2>
2844
2845<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2846font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
2847
2848<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2849font-family:"Courier New";font-weight:normal'><span
2850style='mso-spacerun:yes'> </span>Background function:<span
2851style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></h2>
2852
2853<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2854font-family:"Courier New";font-weight:normal'><span
2855style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2856style='mso-spacerun:yes'>      </span>118.1<span style='mso-spacerun:yes'>     
2857</span>75.7<span style='mso-spacerun:yes'>     </span>59.92<o:p></o:p></span></h2>
2858
2859<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2860font-family:"Courier New";font-weight:normal'><span
2861style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2862style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>    
2863</span>0.9865<span style='mso-spacerun:yes'>    </span>0.9919<span
2864style='mso-spacerun:yes'>     </span>1.618<o:p></o:p></span></h2>
2865
2866<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
2867font-family:"Courier New";font-weight:normal'><span
2868style='mso-spacerun:yes'> </span>Background sums: empirical 1.16e+05, Debye 0,
2869peaks 0, Total 1.16e+05 <o:p></o:p></span></h2>
2870
2871<h2 style='margin-top:12.0pt;margin-right:0in;margin-bottom:12.0pt;margin-left:
28720in'>Step 10. Fourier calculations and display</h2>
2873
2874<p class=MsoNormal>At the completion of the Rietveld refinement, one of the
2875final processing steps is to extract a set of structure factors for each phase
2876in each powder pattern used in the calculation. These can be found in
2877Reflection Lists in each PWDR item in the GSAS-II data tree. For example, the
2878one for the x-ray data is</p>
2879
2880<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2881 id="Picture_x0020_26" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:681.75pt;
2882 height:262.5pt;visibility:visible;mso-wrap-style:square'>
2883 <v:imagedata src="Combined%20refinement_files/image012.png" o:title=""/>
2884</v:shape><![endif]--><![if !vml]><img width=909 height=350
2885src="Combined%20refinement_files/image012.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2886
2887<p class=MsoNormal>I’ve widened the window so you can see all the columns that
2888are given. With the values of the structure factors and their phases we can now
2889construct density maps for both neutrons and x-rays.</p>
2890
2891<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2892style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2893style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2894<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2895mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2896Calibri;mso-bidi-theme-font:minor-latin'>Phases/PbSO4</span></b> from the <b
2897style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2898mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2899Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. In the <b
2900style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2901mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2902Calibri;mso-bidi-theme-font:minor-latin'>Fourier map controls</span></b>
2903section near the bottom, select <b style='mso-bidi-font-weight:normal'><span
2904style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2905mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2906minor-latin'>Fobs</span></b> for the <b style='mso-bidi-font-weight:normal'><span
2907style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2908mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2909minor-latin'>Map type</span></b>.</p>
2910
2911<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2912style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2913style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2914<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2915mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2916Calibri;mso-bidi-theme-font:minor-latin'>PWDR PBSO4.CWN: BANK1</span></b> for
2917the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2918mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2919Calibri;mso-bidi-theme-font:minor-latin'>Reflection set</span></b>.</p>
2920
2921<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2922style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2923style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2924<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2925mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2926Calibri;mso-bidi-theme-font:minor-latin'>Compute/Fourier map</span></b> from
2927the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2928mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2929Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> menu. A map will
2930immediately be calculated via fast Fourier transform techniques. If the project
2931is saved, this map will be included in the project file. The console gives a
2932few lines of output:</p>
2933
2934<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2935
2936<p class=MsoListParagraphCxSpMiddle><span style='font-size:8.0pt;font-family:
2937"Courier New"'>Fourier map time: 0.0470 no. elements: 30720<o:p></o:p></span></p>
2938
2939<p class=MsoListParagraphCxSpMiddle><span style='font-size:8.0pt;font-family:
2940"Courier New"'>Fobs computed: <span class=SpellE>rhomax</span> = 3.017 <span
2941class=SpellE>rhomin</span> = -0.437 sigma = 0.285<o:p></o:p></span></p>
2942
2943<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2944
2945<p class=MsoListParagraphCxSpMiddle>and the plot shows the structure (4 atoms)
2946and a green dot which is the highest density point in the map. NB: it might be
2947hidden underneath at atom.</p>
2948
2949<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2950style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2951style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2952<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2953mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2954Calibri;mso-bidi-theme-font:minor-latin'>Draw Options</span></b> in the <b
2955style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2956mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2957Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
2958window. Note the additional controls that have appeared</p>
2959
2960<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2961 id="Picture_x0020_27" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:292.5pt;
2962 height:363pt;visibility:visible;mso-wrap-style:square'>
2963 <v:imagedata src="Combined%20refinement_files/image013.png" o:title=""/>
2964</v:shape><![endif]--><![if !vml]><img width=390 height=484
2965src="Combined%20refinement_files/image013.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
2966
2967<p class=MsoListParagraphCxSpMiddle>You can lower the contour level and then
2968rotate the drawing around (hold down left mouse button or the mouse wheel) to
2969see the neutron scattering density. It helps to reduce the van der Waals scale
2970to see the density underneath the atoms. You can also slide the structure (hold
2971down right mouse button) to put it where the density is drawn and turning the
2972mouse wheel controls the camera distance (e.g. zoom).</p>
2973
2974<p class=MsoListParagraphCxSpMiddle>Notice that the density (size of point –
2975really a small octahedron) is higher at the <span class=SpellE>Pb</span> atom
2976&amp; lowest for the S atom; these are in proportion to their neutron
2977scattering lengths.</p>
2978
2979<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2980style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2981style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2982let’s try the same thing for the x-ray data. Select the <b style='mso-bidi-font-weight:
2983normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2984minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2985mso-bidi-theme-font:minor-latin'>General</span></b> tab in <b style='mso-bidi-font-weight:
2986normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2987minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2988mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> window. Choose
2989<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2990mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2991Calibri;mso-bidi-theme-font:minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> for
2992the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2993mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2994Calibri;mso-bidi-theme-font:minor-latin'>Reflection set</span></b>. Then select
2995<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2996mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2997Calibri;mso-bidi-theme-font:minor-latin'>Compute/Fourier map</span></b> from
2998the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2999mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
3000Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> menu. A map will be
3001immediately calculated; this will replace the neutron map with the newly made
3002x-ray map. If the project is saved then this map will be in the project. The
3003plot will be redrawn showing the atoms and a small green dot.</p>
3004
3005<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
3006style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
3007style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
3008select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3009mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
3010Calibri;mso-bidi-theme-font:minor-latin'>Draw Options</span></b> tab, adjust
3011the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3012mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
3013Calibri;mso-bidi-theme-font:minor-latin'>Contour level</span></b> and move the
3014drawing around to your liking.</p>
3015
3016<p class=MsoListParagraphCxSpMiddle>This time only the <span class=SpellE>Pb</span>
3017atoms can be seen in the density map, the S atoms are barely visible at the
3018lower contour level setting and the O atoms are almost invisible. This is also
3019expected based on the relative x-ray scattering power of these atoms; Pb with
302082 e<sup>-</sup> far <span class=SpellE>outscatters</span> S (16 e<sup>-</sup>)
3021and O (8 e<sup>-</sup>).</p>
3022
3023<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
3024
3025</div>
3026
3027</body>
3028
3029</html>
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