source: Tutorials/LeBail/LeBailSucrose.htm @ 4902

Last change on this file since 4902 was 4902, checked in by toby, 23 months ago

note LeBail? does not refine
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24  <o:LastAuthor>Toby, Brian H.</o:LastAuthor>
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410  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
411  <w:LsdException Locked="false" Priority="34" QFormat="true"
412   Name="List Paragraph"/>
413  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
414  <w:LsdException Locked="false" Priority="30" QFormat="true"
415   Name="Intense Quote"/>
416  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
417  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
418  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
419  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
420  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
421  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
422  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
423  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
424  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
425  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
426  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
427  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
428  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
429  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
430  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
431  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
432  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
433  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
434  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
435  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
436  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
437  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
438  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
439  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
440  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
441  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
442  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
443  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
444  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
445  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
446  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
447  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
448  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
449  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
450  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
451  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
452  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
453  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
454  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
455  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
456  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
457  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
458  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
459  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
460  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
461  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
462  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
463  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
464  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
465  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
466  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
467  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
468  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
469  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
470  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
471  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
472  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
473  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
474  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
475  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
476  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
477  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
478  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
479  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
480  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
481  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
482  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
483  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
484  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
485  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
486  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
487  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
488  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
489  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
490  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
491  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
492  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
493  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
494  <w:LsdException Locked="false" Priority="19" QFormat="true"
495   Name="Subtle Emphasis"/>
496  <w:LsdException Locked="false" Priority="21" QFormat="true"
497   Name="Intense Emphasis"/>
498  <w:LsdException Locked="false" Priority="31" QFormat="true"
499   Name="Subtle Reference"/>
500  <w:LsdException Locked="false" Priority="32" QFormat="true"
501   Name="Intense Reference"/>
502  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
503  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
504   UnhideWhenUsed="true" Name="Bibliography"/>
505  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
506   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
507  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
508  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
509  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
510  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
511  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
512  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
513  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
514  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
515  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
516  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
517  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
518  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
519  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
520  <w:LsdException Locked="false" Priority="46"
521   Name="Grid Table 1 Light Accent 1"/>
522  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
523  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
524  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
525  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
526  <w:LsdException Locked="false" Priority="51"
527   Name="Grid Table 6 Colorful Accent 1"/>
528  <w:LsdException Locked="false" Priority="52"
529   Name="Grid Table 7 Colorful Accent 1"/>
530  <w:LsdException Locked="false" Priority="46"
531   Name="Grid Table 1 Light Accent 2"/>
532  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
533  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
534  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
535  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
536  <w:LsdException Locked="false" Priority="51"
537   Name="Grid Table 6 Colorful Accent 2"/>
538  <w:LsdException Locked="false" Priority="52"
539   Name="Grid Table 7 Colorful Accent 2"/>
540  <w:LsdException Locked="false" Priority="46"
541   Name="Grid Table 1 Light Accent 3"/>
542  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
543  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
544  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
545  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
546  <w:LsdException Locked="false" Priority="51"
547   Name="Grid Table 6 Colorful Accent 3"/>
548  <w:LsdException Locked="false" Priority="52"
549   Name="Grid Table 7 Colorful Accent 3"/>
550  <w:LsdException Locked="false" Priority="46"
551   Name="Grid Table 1 Light Accent 4"/>
552  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
553  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
554  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
555  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
556  <w:LsdException Locked="false" Priority="51"
557   Name="Grid Table 6 Colorful Accent 4"/>
558  <w:LsdException Locked="false" Priority="52"
559   Name="Grid Table 7 Colorful Accent 4"/>
560  <w:LsdException Locked="false" Priority="46"
561   Name="Grid Table 1 Light Accent 5"/>
562  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
563  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
564  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
565  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
566  <w:LsdException Locked="false" Priority="51"
567   Name="Grid Table 6 Colorful Accent 5"/>
568  <w:LsdException Locked="false" Priority="52"
569   Name="Grid Table 7 Colorful Accent 5"/>
570  <w:LsdException Locked="false" Priority="46"
571   Name="Grid Table 1 Light Accent 6"/>
572  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
573  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
574  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
575  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
576  <w:LsdException Locked="false" Priority="51"
577   Name="Grid Table 6 Colorful Accent 6"/>
578  <w:LsdException Locked="false" Priority="52"
579   Name="Grid Table 7 Colorful Accent 6"/>
580  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
581  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
582  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
583  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
584  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
585  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
586  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
587  <w:LsdException Locked="false" Priority="46"
588   Name="List Table 1 Light Accent 1"/>
589  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
590  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
591  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
592  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
593  <w:LsdException Locked="false" Priority="51"
594   Name="List Table 6 Colorful Accent 1"/>
595  <w:LsdException Locked="false" Priority="52"
596   Name="List Table 7 Colorful Accent 1"/>
597  <w:LsdException Locked="false" Priority="46"
598   Name="List Table 1 Light Accent 2"/>
599  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
600  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
601  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
602  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
603  <w:LsdException Locked="false" Priority="51"
604   Name="List Table 6 Colorful Accent 2"/>
605  <w:LsdException Locked="false" Priority="52"
606   Name="List Table 7 Colorful Accent 2"/>
607  <w:LsdException Locked="false" Priority="46"
608   Name="List Table 1 Light Accent 3"/>
609  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
610  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
611  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
612  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
613  <w:LsdException Locked="false" Priority="51"
614   Name="List Table 6 Colorful Accent 3"/>
615  <w:LsdException Locked="false" Priority="52"
616   Name="List Table 7 Colorful Accent 3"/>
617  <w:LsdException Locked="false" Priority="46"
618   Name="List Table 1 Light Accent 4"/>
619  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
620  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
621  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
622  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
623  <w:LsdException Locked="false" Priority="51"
624   Name="List Table 6 Colorful Accent 4"/>
625  <w:LsdException Locked="false" Priority="52"
626   Name="List Table 7 Colorful Accent 4"/>
627  <w:LsdException Locked="false" Priority="46"
628   Name="List Table 1 Light Accent 5"/>
629  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
630  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
631  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
632  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
633  <w:LsdException Locked="false" Priority="51"
634   Name="List Table 6 Colorful Accent 5"/>
635  <w:LsdException Locked="false" Priority="52"
636   Name="List Table 7 Colorful Accent 5"/>
637  <w:LsdException Locked="false" Priority="46"
638   Name="List Table 1 Light Accent 6"/>
639  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
640  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
641  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
642  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
643  <w:LsdException Locked="false" Priority="51"
644   Name="List Table 6 Colorful Accent 6"/>
645  <w:LsdException Locked="false" Priority="52"
646   Name="List Table 7 Colorful Accent 6"/>
647  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
648   Name="Mention"/>
649  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
650   Name="Smart Hyperlink"/>
651  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
652   Name="Hashtag"/>
653  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
654   Name="Unresolved Mention"/>
655  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
656   Name="Smart Link"/>
657 </w:LatentStyles>
658</xml><![endif]-->
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666        mso-generic-font-family:auto;
667        mso-font-pitch:variable;
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695        mso-font-pitch:variable;
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700        mso-style-qformat:yes;
701        mso-style-parent:"";
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727        mso-style-link:"Heading 2 Char";
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730        mso-margin-bottom-alt:auto;
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745a:visited, span.MsoHyperlinkFollowed
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747        mso-style-priority:99;
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761        font-family:"Times New Roman",serif;
762        mso-fareast-font-family:"Times New Roman";
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767        mso-style-link:"Balloon Text Char";
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781        margin-bottom:0in;
782        margin-left:.5in;
783        mso-pagination:widow-orphan;
784        font-size:12.0pt;
785        font-family:"Times New Roman",serif;
786        mso-fareast-font-family:"Times New Roman";
787        mso-fareast-theme-font:minor-fareast;}
788span.Heading1Char
789        {mso-style-name:"Heading 1 Char";
790        mso-style-priority:9;
791        mso-style-unhide:no;
792        mso-style-locked:yes;
793        mso-style-link:"Heading 1";
794        mso-ansi-font-size:24.0pt;
795        mso-bidi-font-size:24.0pt;
796        font-family:"Times New Roman",serif;
797        mso-ascii-font-family:"Times New Roman";
798        mso-fareast-font-family:"Times New Roman";
799        mso-fareast-theme-font:minor-fareast;
800        mso-hansi-font-family:"Times New Roman";
801        mso-bidi-font-family:"Times New Roman";
802        mso-font-kerning:18.0pt;
803        font-weight:bold;}
804span.Heading2Char
805        {mso-style-name:"Heading 2 Char";
806        mso-style-priority:9;
807        mso-style-unhide:no;
808        mso-style-locked:yes;
809        mso-style-link:"Heading 2";
810        mso-ansi-font-size:18.0pt;
811        mso-bidi-font-size:18.0pt;
812        font-family:"Times New Roman",serif;
813        mso-ascii-font-family:"Times New Roman";
814        mso-fareast-font-family:"Times New Roman";
815        mso-fareast-theme-font:minor-fareast;
816        mso-hansi-font-family:"Times New Roman";
817        mso-bidi-font-family:"Times New Roman";
818        font-weight:bold;}
819p.msonormal0, li.msonormal0, div.msonormal0
820        {mso-style-name:msonormal;
821        mso-style-noshow:yes;
822        mso-style-priority:99;
823        mso-style-unhide:no;
824        mso-margin-top-alt:auto;
825        margin-right:0in;
826        mso-margin-bottom-alt:auto;
827        margin-left:0in;
828        mso-pagination:widow-orphan;
829        font-size:12.0pt;
830        font-family:"Times New Roman",serif;
831        mso-fareast-font-family:"Times New Roman";
832        mso-fareast-theme-font:minor-fareast;}
833span.BalloonTextChar
834        {mso-style-name:"Balloon Text Char";
835        mso-style-noshow:yes;
836        mso-style-priority:99;
837        mso-style-unhide:no;
838        mso-style-locked:yes;
839        mso-style-link:"Balloon Text";
840        mso-ansi-font-size:8.0pt;
841        mso-bidi-font-size:8.0pt;
842        font-family:"Tahoma",sans-serif;
843        mso-ascii-font-family:Tahoma;
844        mso-fareast-font-family:"Times New Roman";
845        mso-fareast-theme-font:minor-fareast;
846        mso-hansi-font-family:Tahoma;
847        mso-bidi-font-family:Tahoma;}
848span.blast
849        {mso-style-name:blast;
850        mso-style-unhide:no;}
851span.SpellE
852        {mso-style-name:"";
853        mso-spl-e:yes;}
854span.GramE
855        {mso-style-name:"";
856        mso-gram-e:yes;}
857.MsoChpDefault
858        {mso-style-type:export-only;
859        mso-default-props:yes;
860        font-size:10.0pt;
861        mso-ansi-font-size:10.0pt;
862        mso-bidi-font-size:10.0pt;
863        mso-fareast-font-family:Calibri;
864        mso-fareast-theme-font:minor-latin;
865        mso-bidi-font-family:"Times New Roman";
866        mso-bidi-theme-font:minor-bidi;}
867@page WordSection1
868        {size:8.5in 11.0in;
869        margin:1.0in 1.0in 1.0in 1.0in;
870        mso-header-margin:.5in;
871        mso-footer-margin:.5in;
872        mso-paper-source:0;}
873div.WordSection1
874        {page:WordSection1;}
875 /* List Definitions */
876 @list l0
877        {mso-list-id:38626767;
878        mso-list-type:hybrid;
879        mso-list-template-ids:-55771650 67698689 67698691 67698693 67698689 67698691 67698693 67698689 67698691 67698693;}
880@list l0:level1
881        {mso-level-number-format:bullet;
882        mso-level-text:\F0B7;
883        mso-level-tab-stop:none;
884        mso-level-number-position:left;
885        text-indent:-.25in;
886        font-family:Symbol;}
887@list l0:level2
888        {mso-level-number-format:bullet;
889        mso-level-text:o;
890        mso-level-tab-stop:none;
891        mso-level-number-position:left;
892        text-indent:-.25in;
893        font-family:"Courier New";}
894@list l0:level3
895        {mso-level-number-format:bullet;
896        mso-level-text:\F0A7;
897        mso-level-tab-stop:none;
898        mso-level-number-position:left;
899        text-indent:-.25in;
900        font-family:Wingdings;}
901@list l0:level4
902        {mso-level-number-format:bullet;
903        mso-level-text:\F0B7;
904        mso-level-tab-stop:none;
905        mso-level-number-position:left;
906        text-indent:-.25in;
907        font-family:Symbol;}
908@list l0:level5
909        {mso-level-number-format:bullet;
910        mso-level-text:o;
911        mso-level-tab-stop:none;
912        mso-level-number-position:left;
913        text-indent:-.25in;
914        font-family:"Courier New";}
915@list l0:level6
916        {mso-level-number-format:bullet;
917        mso-level-text:\F0A7;
918        mso-level-tab-stop:none;
919        mso-level-number-position:left;
920        text-indent:-.25in;
921        font-family:Wingdings;}
922@list l0:level7
923        {mso-level-number-format:bullet;
924        mso-level-text:\F0B7;
925        mso-level-tab-stop:none;
926        mso-level-number-position:left;
927        text-indent:-.25in;
928        font-family:Symbol;}
929@list l0:level8
930        {mso-level-number-format:bullet;
931        mso-level-text:o;
932        mso-level-tab-stop:none;
933        mso-level-number-position:left;
934        text-indent:-.25in;
935        font-family:"Courier New";}
936@list l0:level9
937        {mso-level-number-format:bullet;
938        mso-level-text:\F0A7;
939        mso-level-tab-stop:none;
940        mso-level-number-position:left;
941        text-indent:-.25in;
942        font-family:Wingdings;}
943@list l1
944        {mso-list-id:82917343;
945        mso-list-type:hybrid;
946        mso-list-template-ids:-1527319822 -2100533712 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
947@list l1:level1
948        {mso-level-tab-stop:none;
949        mso-level-number-position:left;
950        margin-left:.75in;
951        text-indent:-.25in;}
952@list l1:level2
953        {mso-level-number-format:alpha-lower;
954        mso-level-tab-stop:none;
955        mso-level-number-position:left;
956        margin-left:1.25in;
957        text-indent:-.25in;}
958@list l1:level3
959        {mso-level-number-format:roman-lower;
960        mso-level-tab-stop:none;
961        mso-level-number-position:right;
962        margin-left:1.75in;
963        text-indent:-9.0pt;}
964@list l1:level4
965        {mso-level-tab-stop:none;
966        mso-level-number-position:left;
967        margin-left:2.25in;
968        text-indent:-.25in;}
969@list l1:level5
970        {mso-level-number-format:alpha-lower;
971        mso-level-tab-stop:none;
972        mso-level-number-position:left;
973        margin-left:2.75in;
974        text-indent:-.25in;}
975@list l1:level6
976        {mso-level-number-format:roman-lower;
977        mso-level-tab-stop:none;
978        mso-level-number-position:right;
979        margin-left:3.25in;
980        text-indent:-9.0pt;}
981@list l1:level7
982        {mso-level-tab-stop:none;
983        mso-level-number-position:left;
984        margin-left:3.75in;
985        text-indent:-.25in;}
986@list l1:level8
987        {mso-level-number-format:alpha-lower;
988        mso-level-tab-stop:none;
989        mso-level-number-position:left;
990        margin-left:4.25in;
991        text-indent:-.25in;}
992@list l1:level9
993        {mso-level-number-format:roman-lower;
994        mso-level-tab-stop:none;
995        mso-level-number-position:right;
996        margin-left:4.75in;
997        text-indent:-9.0pt;}
998@list l2
999        {mso-list-id:236667377;
1000        mso-list-type:hybrid;
1001        mso-list-template-ids:-513138304 1385070818 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1002@list l2:level1
1003        {mso-level-tab-stop:none;
1004        mso-level-number-position:left;
1005        margin-left:.75in;
1006        text-indent:-.25in;}
1007@list l2:level2
1008        {mso-level-number-format:alpha-lower;
1009        mso-level-tab-stop:none;
1010        mso-level-number-position:left;
1011        margin-left:1.25in;
1012        text-indent:-.25in;}
1013@list l2:level3
1014        {mso-level-number-format:roman-lower;
1015        mso-level-tab-stop:none;
1016        mso-level-number-position:right;
1017        margin-left:1.75in;
1018        text-indent:-9.0pt;}
1019@list l2:level4
1020        {mso-level-tab-stop:none;
1021        mso-level-number-position:left;
1022        margin-left:2.25in;
1023        text-indent:-.25in;}
1024@list l2:level5
1025        {mso-level-number-format:alpha-lower;
1026        mso-level-tab-stop:none;
1027        mso-level-number-position:left;
1028        margin-left:2.75in;
1029        text-indent:-.25in;}
1030@list l2:level6
1031        {mso-level-number-format:roman-lower;
1032        mso-level-tab-stop:none;
1033        mso-level-number-position:right;
1034        margin-left:3.25in;
1035        text-indent:-9.0pt;}
1036@list l2:level7
1037        {mso-level-tab-stop:none;
1038        mso-level-number-position:left;
1039        margin-left:3.75in;
1040        text-indent:-.25in;}
1041@list l2:level8
1042        {mso-level-number-format:alpha-lower;
1043        mso-level-tab-stop:none;
1044        mso-level-number-position:left;
1045        margin-left:4.25in;
1046        text-indent:-.25in;}
1047@list l2:level9
1048        {mso-level-number-format:roman-lower;
1049        mso-level-tab-stop:none;
1050        mso-level-number-position:right;
1051        margin-left:4.75in;
1052        text-indent:-9.0pt;}
1053@list l3
1054        {mso-list-id:533275380;
1055        mso-list-type:hybrid;
1056        mso-list-template-ids:-1319630076 -1606007952 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1057@list l3:level1
1058        {mso-level-tab-stop:none;
1059        mso-level-number-position:left;
1060        margin-left:.75in;
1061        text-indent:-.25in;}
1062@list l3:level2
1063        {mso-level-number-format:alpha-lower;
1064        mso-level-tab-stop:none;
1065        mso-level-number-position:left;
1066        margin-left:1.25in;
1067        text-indent:-.25in;}
1068@list l3:level3
1069        {mso-level-number-format:roman-lower;
1070        mso-level-tab-stop:none;
1071        mso-level-number-position:right;
1072        margin-left:1.75in;
1073        text-indent:-9.0pt;}
1074@list l3:level4
1075        {mso-level-tab-stop:none;
1076        mso-level-number-position:left;
1077        margin-left:2.25in;
1078        text-indent:-.25in;}
1079@list l3:level5
1080        {mso-level-number-format:alpha-lower;
1081        mso-level-tab-stop:none;
1082        mso-level-number-position:left;
1083        margin-left:2.75in;
1084        text-indent:-.25in;}
1085@list l3:level6
1086        {mso-level-number-format:roman-lower;
1087        mso-level-tab-stop:none;
1088        mso-level-number-position:right;
1089        margin-left:3.25in;
1090        text-indent:-9.0pt;}
1091@list l3:level7
1092        {mso-level-tab-stop:none;
1093        mso-level-number-position:left;
1094        margin-left:3.75in;
1095        text-indent:-.25in;}
1096@list l3:level8
1097        {mso-level-number-format:alpha-lower;
1098        mso-level-tab-stop:none;
1099        mso-level-number-position:left;
1100        margin-left:4.25in;
1101        text-indent:-.25in;}
1102@list l3:level9
1103        {mso-level-number-format:roman-lower;
1104        mso-level-tab-stop:none;
1105        mso-level-number-position:right;
1106        margin-left:4.75in;
1107        text-indent:-9.0pt;}
1108@list l4
1109        {mso-list-id:588542776;
1110        mso-list-type:hybrid;
1111        mso-list-template-ids:477805396 -2056748102 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1112@list l4:level1
1113        {mso-level-tab-stop:none;
1114        mso-level-number-position:left;
1115        margin-left:.75in;
1116        text-indent:-.25in;}
1117@list l4:level2
1118        {mso-level-number-format:alpha-lower;
1119        mso-level-tab-stop:none;
1120        mso-level-number-position:left;
1121        margin-left:1.25in;
1122        text-indent:-.25in;}
1123@list l4:level3
1124        {mso-level-number-format:roman-lower;
1125        mso-level-tab-stop:none;
1126        mso-level-number-position:right;
1127        margin-left:1.75in;
1128        text-indent:-9.0pt;}
1129@list l4:level4
1130        {mso-level-tab-stop:none;
1131        mso-level-number-position:left;
1132        margin-left:2.25in;
1133        text-indent:-.25in;}
1134@list l4:level5
1135        {mso-level-number-format:alpha-lower;
1136        mso-level-tab-stop:none;
1137        mso-level-number-position:left;
1138        margin-left:2.75in;
1139        text-indent:-.25in;}
1140@list l4:level6
1141        {mso-level-number-format:roman-lower;
1142        mso-level-tab-stop:none;
1143        mso-level-number-position:right;
1144        margin-left:3.25in;
1145        text-indent:-9.0pt;}
1146@list l4:level7
1147        {mso-level-tab-stop:none;
1148        mso-level-number-position:left;
1149        margin-left:3.75in;
1150        text-indent:-.25in;}
1151@list l4:level8
1152        {mso-level-number-format:alpha-lower;
1153        mso-level-tab-stop:none;
1154        mso-level-number-position:left;
1155        margin-left:4.25in;
1156        text-indent:-.25in;}
1157@list l4:level9
1158        {mso-level-number-format:roman-lower;
1159        mso-level-tab-stop:none;
1160        mso-level-number-position:right;
1161        margin-left:4.75in;
1162        text-indent:-9.0pt;}
1163@list l5
1164        {mso-list-id:854225785;
1165        mso-list-type:hybrid;
1166        mso-list-template-ids:-2071413312 1417604178 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1167@list l5:level1
1168        {mso-level-tab-stop:none;
1169        mso-level-number-position:left;
1170        margin-left:.75in;
1171        text-indent:-.25in;}
1172@list l5:level2
1173        {mso-level-number-format:alpha-lower;
1174        mso-level-tab-stop:none;
1175        mso-level-number-position:left;
1176        margin-left:1.25in;
1177        text-indent:-.25in;}
1178@list l5:level3
1179        {mso-level-number-format:roman-lower;
1180        mso-level-tab-stop:none;
1181        mso-level-number-position:right;
1182        margin-left:1.75in;
1183        text-indent:-9.0pt;}
1184@list l5:level4
1185        {mso-level-tab-stop:none;
1186        mso-level-number-position:left;
1187        margin-left:2.25in;
1188        text-indent:-.25in;}
1189@list l5:level5
1190        {mso-level-number-format:alpha-lower;
1191        mso-level-tab-stop:none;
1192        mso-level-number-position:left;
1193        margin-left:2.75in;
1194        text-indent:-.25in;}
1195@list l5:level6
1196        {mso-level-number-format:roman-lower;
1197        mso-level-tab-stop:none;
1198        mso-level-number-position:right;
1199        margin-left:3.25in;
1200        text-indent:-9.0pt;}
1201@list l5:level7
1202        {mso-level-tab-stop:none;
1203        mso-level-number-position:left;
1204        margin-left:3.75in;
1205        text-indent:-.25in;}
1206@list l5:level8
1207        {mso-level-number-format:alpha-lower;
1208        mso-level-tab-stop:none;
1209        mso-level-number-position:left;
1210        margin-left:4.25in;
1211        text-indent:-.25in;}
1212@list l5:level9
1213        {mso-level-number-format:roman-lower;
1214        mso-level-tab-stop:none;
1215        mso-level-number-position:right;
1216        margin-left:4.75in;
1217        text-indent:-9.0pt;}
1218@list l6
1219        {mso-list-id:1022125565;
1220        mso-list-type:hybrid;
1221        mso-list-template-ids:-482838388 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1222@list l6:level1
1223        {mso-level-tab-stop:none;
1224        mso-level-number-position:left;
1225        margin-left:1.0in;
1226        text-indent:-.25in;}
1227@list l6:level2
1228        {mso-level-number-format:alpha-lower;
1229        mso-level-tab-stop:none;
1230        mso-level-number-position:left;
1231        margin-left:1.5in;
1232        text-indent:-.25in;}
1233@list l6:level3
1234        {mso-level-number-format:roman-lower;
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1426
1427<body lang=EN-US link=blue vlink="#954F72" style='tab-interval:.5in;word-wrap:
1428break-word'>
1429
1430<div class=WordSection1>
1431
1432<h1><span style='mso-fareast-font-family:"Times New Roman"'>Le Bail Intensity
1433Extraction in GSAS-II - Sucrose<o:p></o:p></span></h1>
1434
1435<P><BL>
1436  <LI>Exercise files are found <A href="./data/"
1437  target="_blank">here</a>. The data files are also used in the 3rd
1438  section of the
1439<a
1440href="../FitPeaks/Fit%20Peaks.htm#sucrose_peak_fit"
1441target="_blank">Fit Peaks/Autoindexing tutorial</a>.
1442</BL></P>
1443
1444
1445<h1><span style='mso-fareast-font-family:"Times New Roman"'>Background <o:p></o:p></span></h1>
1446
1447<p class=MsoNormal><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1448minor-latin'>In a Rietveld fit, a number of different items are fit, potentially
1449at the same time. These include the lattice parameters, atomic positions and
1450displacement (aka “temperature”, <span class=SpellE>U<sub>iso</sub></span> and <span
1451class=SpellE>U<sub>ij</sub></span>) parameters for one or more phases, as well
1452as peak shapes parameters either for broadening from either the sample or the instrument
1453(avoid both together), background fitting terms and one or two correction terms needed to describe
1454peak shifts due to apparent sample placement. In addition, there could be other
1455terms needed to describe additional experimental conditions such as for absorption,
1456preferred orientation or extinction. These parameters can be divided into four
1457categories: experimental (peak shapes, peak shifts and background), lattice parameters,
1458structural parameters (atom positions and U values) and intensity correction
1459terms (absorption, preferred orientation and extinction).<o:p></o:p></span></p>
1460
1461<p class=MsoNormal><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1462minor-latin'><o:p>&nbsp;</o:p></span></p>
1463
1464<p class=MsoNormal><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1465minor-latin'>In Rietveld, the reflection intensities are generated
1466  from the structural and intensity correction parameters, but
1467there are two approaches to full-pattern fitting that treat
1468reflection intensities as arbitrary: (1) Pawley fitting, developed by Stuart Pawley
1469[Pawley, G. S. (1981). &quot;Unit-Cell Refinement from Powder Diffraction
1470Scans.&quot; Journal of Applied Crystallography 14: 357-361.], where peak
1471intensities are treated as least-squares variables. (2) Le Bail
1472fitting, from Armel Le Bail [Le Bail, A. (2005). &quot;Whole powder pattern decomposition methods
1473and applications: A retrospection.&quot; Powder Diffraction 20(4): 316-326.]
1474The Le Bail approach, demonstrated by this tutorial, takes advantage of the
1475fact that Hugo Rietveld developed a rather ingenious approach to estimating reflection
1476intensities: the idea behind this is that for every point in a pattern where one
1477or more reflections contribute, one can estimate the relative contribution from
1478each reflection from the structure factor magnitude, <span class=SpellE>F<sub>calc</sub></span>,
1479from the approximate crystal structure model, adjusted for reflection multiplicity
1480(<i>m</i>) and preferred orientation. Simply apportioning the observed powder
1481pattern intensities point by point to each reflection provides an estimate for
1482the observed structure factors, F<sub>obs</sub>. The quality of this estimate
1483improves as the crystal structure model approaches reality. Le Bail’s method
1484cleverly appropriates Rietveld’s intensity extraction, but assuming the crystal
1485structure model is unknown, sets all <span class=SpellE>F<sub>calc</sub></span>
1486values to 1. After the intensity extraction is performed, a set of F<sub>obs</sub>
1487values is obtained. These initially treat every F<sub>obs</sub>/<i>m</i> ratio
1488as equivalent and will not be very accurate, but they are much better reflection
1489estimates than the initial <span class=SpellE>F<sub>calc</sub></span> values (all
1490unity). The <span class=SpellE>F<sub>calc</sub></span> values are set to the
1491extracted F<sub>obs</sub> and the Le Bail fit can be repeated, giving even
1492better intensity estimates. This process is equivalent to a steepest descents
1493minimization and it will slowly converge to a self-consistent set of
1494intensities that will give best possible agreement to the observed
1495pattern. Note that the apportionment of intensity for reflections that are very
1496closely overlapped will tend to make their <span class=SpellE>F<sub>calc</sub></span>
1497values approximately equal. (Note that the Pawley approach will tend make <i>m</i>*F<sub>obs</sub>
1498values equal for complete reflection overlap; neither is likely to be accurate.)
1499<o:p></o:p></span></p>
1500
1501<p class=MsoNormal><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1502minor-latin'><o:p>&nbsp;</o:p></span></p>
1503
1504<p class=MsoNormal><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1505minor-latin'>Note that when either Pawley or Le Bail intensity extraction are
1506used, all structural and intensity correction parameters no longer affect the intensity
1507computations. Such parameters should not be included in the fit. If included inadvertently,
1508GSAS-II will usually remove them from the fit along with providing annoying
1509warning messages, but it is possible that this parameter
1510removal process could fail and the refinement may not
1511run properly.</span></p>
1512
1513<p class=MsoNormal><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1514minor-latin'><o:p>&nbsp;</o:p></span></p>
1515
1516<p class=MsoNormal><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1517minor-latin'>
1518GSAS-II provides two ways to update Le Bail reflection
1519intensities. The Calculate/"Le Bail fit" menu command will perform
1520three intensity extraction cycles, but will not change any GSAS-II
1521parameters.
1522When the Calculate/Refine menu command is used,
1523least-squares minimization of experimental
1524and lattice parameters is alternated with Le Bail fitting.
1525Note that when first initiating
1526a Le Bail fit, the reflection intensities are very small
1527and fitting any lattice or peak width parameters is likely to diverge
1528and fail. Even background parameters may be affected by poor
1529reflection intensity estimates.
1530For this reason, it is best to allow
1531the reflection intensities to come near convergence using "Le Bail
1532fit" before refining any parameters with "Refine". Usually, it is only
1533necessary to do this at the beginning of a fit or if the Le Bail
1534intensity values are reset (do this by turning the extraction flag off
1535and then on again), but if parameters change significantly and the Le
1536Bail intensities are far from optimal, it is an excellent idea to
1537reconverge them with "Le Bail fit" again. 
1538</p>
1539
1540<p class=MsoNormal><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1541minor-latin'><o:p>&nbsp;</o:p></span></p>
1542
1543<p class=MsoNormal><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1544minor-latin'>
1545There are many reasons to use Le Bail fitting. The technique was
1546developed to obtain a set of reflection intensities for structure
1547solution.
1548It can also be used to treat an impurity, where lattice parameters are
1549known but the structural details are not or for fitting lattice
1550parameters where likewise the structure is not known. Le Bail fitting is also
1551useful prior to a structural fit. It allows determination of
1552reasonable starting values for the
1553background, peak shapes and unit cell parameters so they can be fixed
1554until the late stages of the refinement.
1555Another use is to see when artifacts in the background or peak shapes limit
1556how well the pattern can be fit. A Le Bail or Pawley fit provides an
1557estimate for the best possible <span class=SpellE>R<sub>wp</sub></span> and
1558reduced </span><span lang=EL style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1559minor-latin;mso-ansi-language:EL'>&#967;</span><sup><span style='mso-fareast-font-family:
1560Calibri;mso-fareast-theme-font:minor-latin'>2</span></sup><span
1561style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1562values that can be expected for a dataset. For complex patterns, where it is difficult
1563to discern where allowed reflections are present, comparison of Le Bail or
1564Pawley fits can provide insight on extinction conditions. A lower symmetry
1565space group with fewer extinctions should provide a better fit to warrant its
1566consideration.</span></p>
1567
1568<p class=MsoNormal><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1569minor-latin'><o:p>&nbsp;</o:p></span></p>
1570
1571<h1><span style='mso-fareast-font-family:"Times New Roman"'>Prerequisite <o:p></o:p></span></h1>
1572
1573<p class=MsoNormal>In this exercise you we will use Le Bail fitting to extract approximate
1574reflection intensities. This is similar to what is done in the beginning of the
1575“Charge Flipping in GSAS-II - sucrose” tutorial, which uses Pawley fitting
1576instead. It follows logically from the third example in the “Fit
1577Peaks/Autoindexing in GSAS-II” tutorial, from where the sucrose unit cell was
1578determined. Alternately, a project (<span class=SpellE><span
1579style='font-family:Courier'>start.gpx</span></span>) file is provided
1580in the <A href="./data/" target="_blank">exercise files</a>
1581to start without the previous tutorial.</p>
1582
1583<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1584
1585<h2>Step 1: Setup for fit</h2>
1586
1587<p class=MsoNormal>From the final project file, after completing the indexing
1588and creating the phase, make the the following changes:</p>
1589
1590<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo15'><![if !supportLists]><span
1591style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
1592Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1593</span></span></span><![endif]><span dir=LTR></span><b>Controls</b>: Set the “Max
1594cycles” value to 5 </p>
1595
1596<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo15'><![if !supportLists]><span
1597style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
1598Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1599</span></span></span><![endif]><span dir=LTR></span><b>Limits</b>: Raise the upper
1600data limit from 8 to 24 degrees</p>
1601
1602<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo15'><![if !supportLists]><span
1603style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
1604Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1605</span></span></span><![endif]><span dir=LTR></span><b>Background</b>: Add a background
1606peak at 5.5 deg with sigma=10,000, set the flag to refine the peak
1607intensity (window shown in Step 5, below)</p>
1608
1609<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo15'><![if !supportLists]><span
1610style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
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1612</span></span></span><![endif]><span dir=LTR></span><b>Instrument parameters</b>:
1613Use the Operations<span class=GramE>/“</span>Reset profile” menu command to
1614return to the beamline-supplied terms; turn off refinement of all terms</p>
1615
1616<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo15'><![if !supportLists]><span
1617style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
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1619</span></span></span><![endif]><span dir=LTR></span><b>Sample parameters</b>: turn
1620off refinement of the histogram scale factor</p>
1621
1622<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo15'><![if !supportLists]><span
1623style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
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1625</span></span></span><![endif]><span dir=LTR></span><b>Phase Sucrose/Data tab</b>:
1626Use “Add powder histograms” to link this phase to the powder dataset; set the
1627refine flag on for the size term and the <span class=SpellE>microstrain</span>
1628term. </p>
1629
1630<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo15'><![if !supportLists]><span
1631style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
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1633</span></span></span><![endif]><span dir=LTR></span><b>Phase Sucrose/Atoms tab</b>:
1634Use “Edit Atoms”<span class=GramE>/“</span>Append atom” menu command to add an
1635atom to the structure. It does not matter what the atom type is or where it is
1636located, since the phase structure will not be used in the computation, but one
1637atom must be present for the phase to be created properly. </p>
1638
1639<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo15'><![if !supportLists]><span
1640style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
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1642</span></span></span><![endif]><span dir=LTR></span><b>Phase Sucrose/General
1643tab</b>: Set the “Refine the unit cell” flag.</p>
1644
1645<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1646
1647<p class=MsoNormal>These changes have been applied to a GSAS-II project file
1648from the conclusion of the 3rd Example within “Fit Peaks/Autoindexing in
1649GSAS-II” and is provided as for this tutorial as file <span class=SpellE><span
1650style='font-family:Courier'>start.gpx</span></span>.</p>
1651
1652<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1653
1654<h2>Step 2: Select Le Bail fitting</h2>
1655
1656<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1657
1658<p class=MsoNormal>On the phase Data tab, select the “Do new Le Bail extraction”
1659option to put the refinement into Le Bail mode. </p>
1660
1661<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1662 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1663 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1664 <v:stroke joinstyle="miter"/>
1665 <v:formulas>
1666  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1667  <v:f eqn="sum @0 1 0"/>
1668  <v:f eqn="sum 0 0 @1"/>
1669  <v:f eqn="prod @2 1 2"/>
1670  <v:f eqn="prod @3 21600 pixelWidth"/>
1671  <v:f eqn="prod @3 21600 pixelHeight"/>
1672  <v:f eqn="sum @0 0 1"/>
1673  <v:f eqn="prod @6 1 2"/>
1674  <v:f eqn="prod @7 21600 pixelWidth"/>
1675  <v:f eqn="sum @8 21600 0"/>
1676  <v:f eqn="prod @7 21600 pixelHeight"/>
1677  <v:f eqn="sum @10 21600 0"/>
1678 </v:formulas>
1679 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1680 <o:lock v:ext="edit" aspectratio="t"/>
1681</v:shapetype><v:shape id="Picture_x0020_50" o:spid="_x0000_i1034" type="#_x0000_t75"
1682 alt="Graphical user interface, text, application&#10;&#10;Description automatically generated"
1683 style='width:6in;height:229pt;visibility:visible;mso-wrap-style:square'>
1684 <v:imagedata src="LeBailSucrose.fld/image005.png" o:title="Graphical user interface, text, application&#10;&#10;Description automatically generated"/>
1685</v:shape><![endif]--><![if !vml]><img border=0 width=432 height=229
1686src="LeBailSucrose.fld/image005.png"
1687alt="Graphical user interface, text, application&#10;&#10;Description automatically generated"
1688v:shapes="Picture_x0020_50"><![endif]></span></p>
1689
1690<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1691
1692<h2>Step 3: Perform an initial Le Bail-only fit</h2>
1693
1694<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1695
1696<p class=MsoNormal>Initiate a fit that improves only the Le Bail intensities
1697using the Calculate<span class=GramE>/“</span>Le Bail fit” menu
1698command.
1699(Note that control-B is a shortcut for this, except on the Mac where
1700the shortcut is <span style='font-family:"Cambria Math",serif;mso-fareast-font-family:
1701"Times New Roman";mso-bidi-font-family:"Cambria Math"'>&#8984;B).</span></p>
1702
1703<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1704
1705<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1706 id="Picture_x0020_44" o:spid="_x0000_i1033" type="#_x0000_t75" alt="Graphical user interface, text, application, chat or text message&#10;&#10;Description automatically generated"
1707 style='width:279pt;height:147pt;visibility:visible;mso-wrap-style:square'>
1708 <v:imagedata src="LeBailSucrose.fld/image002.png" o:title="Graphical user interface, text, application, chat or text message&#10;&#10;Description automatically generated"/>
1709</v:shape><![endif]--><![if !vml]><img border=0 width=279 height=147
1710src="LeBailSucrose.fld/image002.png"
1711alt="Graphical user interface, text, application, chat or text message&#10;&#10;Description automatically generated"
1712v:shapes="Picture_x0020_44"><![endif]></span></p>
1713
1714<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1715
1716<p class=MsoNormal>This will run through three cycles of Le Bail
1717fitting. <B><I>This will only optimize the intensities of reflections. No
1718other parameter values will be optimized until Step 5, when a least
1719squares fit is done.</I></B>
1720After one use, a fairly reasonable fit is obtained, as shown below. </p>
1721
1722<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1723
1724<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1725 id="Picture_x0020_52" o:spid="_x0000_i1032" type="#_x0000_t75" alt="Graphical user interface&#10;&#10;Description automatically generated"
1726 style='width:8in;height:378pt;visibility:visible;mso-wrap-style:square'>
1727 <v:imagedata src="LeBailSucrose.fld/image006.png" o:title="Graphical user interface&#10;&#10;Description automatically generated"/>
1728</v:shape><![endif]--><![if !vml]><img border=0 width=576 height=378
1729src="LeBailSucrose.fld/image006.png"
1730alt="Graphical user interface&#10;&#10;Description automatically generated"
1731v:shapes="Picture_x0020_52"><![endif]></span></p>
1732
1733<p class=MsoNormal>Press OK to accept these results. </p>
1734
1735<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1736
1737<h2>Step 4: Perform additional Le Bail-only fits</h2>
1738
1739<p class=MsoNormal>The Le Bail intensities can be further fit using the Calculate<span
1740class=GramE>/“</span>Le Bail fit” menu command again. The fit improves very
1741slightly, as shown below. </p>
1742
1743<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1744
1745<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1746 id="Picture_x0020_53" o:spid="_x0000_i1031" type="#_x0000_t75" alt="Graphical user interface, timeline&#10;&#10;Description automatically generated"
1747 style='width:8in;height:376pt;visibility:visible;mso-wrap-style:square'>
1748 <v:imagedata src="LeBailSucrose.fld/image007.png" o:title="Graphical user interface, timeline&#10;&#10;Description automatically generated"/>
1749</v:shape><![endif]--><![if !vml]><img border=0 width=576 height=376
1750src="LeBailSucrose.fld/image007.png"
1751alt="Graphical user interface, timeline&#10;&#10;Description automatically generated"
1752v:shapes="Picture_x0020_53"><![endif]></span></p>
1753
1754<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1755
1756<p class=MsoNormal>Since the improvement is so small, there is little value in running
1757this again (though there is also no harm in doing this). In other projects, it may
1758be necessary to perform this step more than twice before the fit no longer
1759improves significantly. Here, any improvement to the fit will require
1760refinement of the
1761the <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>experimental
1762and lattice parameters, which is done via least-squares fitting. </span></p>
1763
1764<h2>Step 5: Combined Le Bail/Least Squares fit</h2>
1765
1766<p class=MsoNormal><span style='mso-ascii-font-family:"Times New Roman";
1767mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
1768mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
1769mso-bidi-theme-font:major-bidi'>In the instructions for Step 1, refinement
1770flags were set for three background terms, the intensity value for a single background
1771peak, a sample broadening term and a <span class=SpellE>microstrain</span>
1772broadening term plus four lattice parameters (10 parameters in total). This can
1773be verified using the Calculate<span class=GramE>/“</span>View LS parameters” menu
1774command (shortcut: control-L or </span><span style='font-family:"Cambria Math",serif;
1775mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:"Cambria Math"'>&#8984;</span><span
1776style='mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
1777mso-fareast-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
1778mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
1779mso-bidi-theme-font:major-bidi'>L). <o:p></o:p></span></p>
1780
1781<p class=MsoNormal><span style='mso-ascii-font-family:"Times New Roman";
1782mso-ascii-theme-font:major-bidi;mso-fareast-font-family:"Times New Roman";
1783mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
1784mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'><o:p>&nbsp;</o:p></span></p>
1785
1786<p class=MsoNormal><span style='mso-ascii-font-family:"Times New Roman";
1787mso-ascii-theme-font:major-bidi;mso-fareast-font-family:"Times New Roman";
1788mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
1789mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'>All that
1790is needed </span><span style='mso-ascii-font-family:"Times New Roman";
1791mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
1792mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
1793mso-bidi-theme-font:major-bidi'>at this stage</span><span style='mso-ascii-font-family:
1794"Times New Roman";mso-ascii-theme-font:major-bidi;mso-fareast-font-family:"Times New Roman";
1795mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
1796mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'> to perform
1797a combined Le Bail/Least Squares fit is to use the </span><span
1798style='mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
1799mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
1800mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'>Calculate/Refine
1801menu command.</span><span style='mso-ascii-font-family:"Times New Roman";
1802mso-ascii-theme-font:major-bidi;mso-fareast-font-family:"Times New Roman";
1803mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
1804mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'><o:p></o:p></span></p>
1805
1806<p class=MsoNormal><span style='mso-ascii-font-family:"Times New Roman";
1807mso-ascii-theme-font:major-bidi;mso-fareast-font-family:"Times New Roman";
1808mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
1809mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'><o:p>&nbsp;</o:p></span></p>
1810
1811<p class=MsoNormal><span style='mso-ascii-font-family:"Times New Roman";
1812mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
1813mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
1814mso-bidi-theme-font:major-bidi;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1815 id="Picture_x0020_54" o:spid="_x0000_i1030" type="#_x0000_t75" alt="Graphical user interface, application, Word&#10;&#10;Description automatically generated"
1816 style='width:472pt;height:235pt;visibility:visible;mso-wrap-style:square'>
1817 <v:imagedata src="LeBailSucrose.fld/image008.png" o:title="Graphical user interface, application, Word&#10;&#10;Description automatically generated"/>
1818</v:shape><![endif]--><![if !vml]><img border=0 width=472 height=235
1819src="LeBailSucrose.fld/image008.png"
1820alt="Graphical user interface, application, Word&#10;&#10;Description automatically generated"
1821v:shapes="Picture_x0020_54"><![endif]></span><span style='mso-ascii-font-family:
1822"Times New Roman";mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
1823mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
1824mso-bidi-theme-font:major-bidi'><o:p></o:p></span></p>
1825
1826<p class=MsoNormal><span style='mso-ascii-font-family:"Times New Roman";
1827mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
1828mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
1829mso-bidi-theme-font:major-bidi'><o:p>&nbsp;</o:p></span></p>
1830
1831<p class=MsoNormal><span style='mso-ascii-font-family:"Times New Roman";
1832mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
1833mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
1834mso-bidi-theme-font:major-bidi'>The refinement progresses well and a much
1835better, though far from perfect, fit is obtained. <o:p></o:p></span></p>
1836
1837<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1838
1839<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1840 id="Picture_x0020_55" o:spid="_x0000_i1029" type="#_x0000_t75" alt="Graphical user interface, timeline&#10;&#10;Description automatically generated"
1841 style='width:577pt;height:376pt;visibility:visible;mso-wrap-style:square'>
1842 <v:imagedata src="LeBailSucrose.fld/image009.png" o:title="Graphical user interface, timeline&#10;&#10;Description automatically generated"/>
1843</v:shape><![endif]--><![if !vml]><img border=0 width=577 height=376
1844src="LeBailSucrose.fld/image009.png"
1845alt="Graphical user interface, timeline&#10;&#10;Description automatically generated"
1846v:shapes="Picture_x0020_55"><![endif]></span></p>
1847
1848<h2>Step 6: Add more parameters</h2>
1849
1850<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1851 id="Picture_x0020_56" o:spid="_x0000_i1028" type="#_x0000_t75" alt="Chart&#10;&#10;Description automatically generated"
1852 style='width:634pt;height:220pt;visibility:visible;mso-wrap-style:square'>
1853 <v:imagedata src="LeBailSucrose.fld/image010.png" o:title="Chart&#10;&#10;Description automatically generated"/>
1854</v:shape><![endif]--><![if !vml]><img border=0 width=634 height=220
1855src="LeBailSucrose.fld/image010.png"
1856alt="Chart&#10;&#10;Description automatically generated" v:shapes="Picture_x0020_56"><![endif]></span><span
1857style='mso-spacerun:yes'> </span></p>
1858
1859<p class=MsoNormal>Plotting the (<span
1860class=SpellE>obs-cal</span>)/sigma curve (press the w key)
1861and enlarging it (use the crossed-arrows button and drag the right mouse button
1862upwards inside the lower box), as shown above, shows that further background improvement might
1863be expected with more background terms. </p>
1864
1865<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l7 level1 lfo16'><![if !supportLists]><span
1866style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
1867Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1868</span></span></span><![endif]><span dir=LTR></span>Change to use 6 chebyschev-1
1869peaks. </p>
1870
1871<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l7 level1 lfo16'><![if !supportLists]><span
1872style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
1873Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1874</span></span></span><![endif]><span dir=LTR></span>Also refine sig for the
1875single background peak. <o:p></o:p></p>
1876
1877<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1878
1879<p class=MsoNormal>Repeating "Refine" improves the fit somewhat, as shown below. </p>
1880
1881<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1882
1883<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1884 id="Picture_x0020_57" o:spid="_x0000_i1027" type="#_x0000_t75" alt="Graphical user interface&#10;&#10;Description automatically generated"
1885 style='width:8in;height:375pt;visibility:visible;mso-wrap-style:square'>
1886 <v:imagedata src="LeBailSucrose.fld/image011.png" o:title="Graphical user interface&#10;&#10;Description automatically generated"/>
1887</v:shape><![endif]--><![if !vml]><img border=0 width=576 height=375
1888src="LeBailSucrose.fld/image011.png"
1889alt="Graphical user interface&#10;&#10;Description automatically generated"
1890v:shapes="Picture_x0020_57"><![endif]></span></p>
1891
1892<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1893
1894<h2>Step 7: Explore peak shape terms<o:p></o:p></h2>
1895
1896<p class=MsoNormal>At this point the fit is still far from what would be
1897expected based on counting statistics (which would yield a reduced <span
1898lang=EL style='mso-ansi-language:EL'>&#967;</span><sup>2</sup> value close to
18991.) Looking closely at the data and computed pattern, as shown below for
1900example, leads one to believe that the profile is still not being well-fit.</p>
1901
1902<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1903 id="Picture_x0020_58" o:spid="_x0000_i1026" type="#_x0000_t75" alt="Graphical user interface&#10;&#10;Description automatically generated"
1904 style='width:577pt;height:335pt;visibility:visible;mso-wrap-style:square'>
1905 <v:imagedata src="LeBailSucrose.fld/image012.png" o:title="Graphical user interface&#10;&#10;Description automatically generated"
1906  croptop="8315f" cropbottom="11209f" cropleft="7261f" cropright="3949f"/>
1907</v:shape><![endif]--><![if !vml]><img border=0 width=577 height=335
1908src="LeBailSucrose.fld/image013.png"
1909alt="Graphical user interface&#10;&#10;Description automatically generated"
1910v:shapes="Picture_x0020_58"><![endif]></span></p>
1911
1912<p class=MsoNormal>A Le Bail fit provides a good way to explore different
1913peak shape broadening options. Investigation of a number of models for
1914anisotropic peak broadening finds that the <span class=SpellE>R<sub>wp</sub></span> can be
1915reduced just a bit, to 11.9%, through use of the Stephens model for <span
1916class=SpellE>microstrain</span> (refining 9 terms in the Generalized <span
1917class=SpellE>Mustrain</span> model), with a plausible <span class=SpellE>microstrain</span>
1918directional plot, as below. Considering that 8 more terms have been added
1919to the refinement, this is a fairly minor improvement, which many would
1920say is not worthwhile. A fit that uses
1921fewer terms and is almost as good uses uniaxial crystallite
1922domain size broadening along
1923the 001 axis and uniaxial <span class=SpellE>microstrain</span> broadening
1924along the 010 axis. This adds 2 only parameters. <o:p></o:p></p>
1925
1926<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1927
1928<p class=MsoNormal><b><i>The important result here is that <span class=GramE>this
1929sample exhibits</span> non-ideal broadening artifacts. This could be due to
1930milling of the sucrose during manufacture creating defects that cannot
1931be well-fit with a conventional peak shape. From this fit, it is now
1932clear that best possible fit to be expected from any structural
1933model will have a <span class=SpellE>R<sub>wp</sub></span> on the order of 12% and a reduced
1934</i></b><b><i><span lang=EL style='mso-ansi-language:EL'>&#967;</span><sup>2</sup>
1935value on the order of 11.8, since no crystal structure model could
1936give a better intensity fit than a Le Bail or Pawley fit. <o:p></o:p></i></b></p>
1937
1938<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1939 id="Picture_x0020_59" o:spid="_x0000_i1025" type="#_x0000_t75" alt="Chart, bubble chart&#10;&#10;Description automatically generated"
1940 style='width:349pt;height:303pt;visibility:visible;mso-wrap-style:square'>
1941 <v:imagedata src="LeBailSucrose.fld/image014.png" o:title="Chart, bubble chart&#10;&#10;Description automatically generated"/>
1942</v:shape><![endif]--><![if !vml]><img border=0 width=349 height=303
1943src="LeBailSucrose.fld/image014.png"
1944alt="Chart, bubble chart&#10;&#10;Description automatically generated" v:shapes="Picture_x0020_59"><![endif]></span></p>
1945
1946<p class=MsoNormal>This completes this exercise.</p>
1947
1948</div>
1949
1950</body>
1951
1952</html>
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