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331 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
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360 | Name="Table Web 2"/> |
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361 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
362 | Name="Table Web 3"/> |
---|
363 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
364 | Name="Balloon Text"/> |
---|
365 | <w:LsdException Locked="false" Priority="39" Name="Table Grid"/> |
---|
366 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
367 | Name="Table Theme"/> |
---|
368 | <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/> |
---|
369 | <w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/> |
---|
370 | <w:LsdException Locked="false" Priority="60" Name="Light Shading"/> |
---|
371 | <w:LsdException Locked="false" Priority="61" Name="Light List"/> |
---|
372 | <w:LsdException Locked="false" Priority="62" Name="Light Grid"/> |
---|
373 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/> |
---|
374 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/> |
---|
375 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/> |
---|
376 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/> |
---|
377 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/> |
---|
378 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/> |
---|
379 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/> |
---|
380 | <w:LsdException Locked="false" Priority="70" Name="Dark List"/> |
---|
381 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/> |
---|
382 | <w:LsdException Locked="false" Priority="72" Name="Colorful List"/> |
---|
383 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/> |
---|
384 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/> |
---|
385 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/> |
---|
386 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/> |
---|
387 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/> |
---|
388 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/> |
---|
389 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/> |
---|
390 | <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/> |
---|
391 | <w:LsdException Locked="false" Priority="34" QFormat="true" |
---|
392 | Name="List Paragraph"/> |
---|
393 | <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/> |
---|
394 | <w:LsdException Locked="false" Priority="30" QFormat="true" |
---|
395 | Name="Intense Quote"/> |
---|
396 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/> |
---|
397 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/> |
---|
398 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/> |
---|
399 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/> |
---|
400 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/> |
---|
401 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/> |
---|
402 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/> |
---|
403 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/> |
---|
404 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/> |
---|
405 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/> |
---|
406 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/> |
---|
407 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/> |
---|
408 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/> |
---|
409 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/> |
---|
410 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/> |
---|
411 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/> |
---|
412 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/> |
---|
413 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/> |
---|
414 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/> |
---|
415 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/> |
---|
416 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/> |
---|
417 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/> |
---|
418 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/> |
---|
419 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/> |
---|
420 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/> |
---|
421 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/> |
---|
422 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/> |
---|
423 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/> |
---|
424 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/> |
---|
425 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/> |
---|
426 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/> |
---|
427 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/> |
---|
428 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/> |
---|
429 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/> |
---|
430 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/> |
---|
431 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/> |
---|
432 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/> |
---|
433 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/> |
---|
434 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/> |
---|
435 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/> |
---|
436 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/> |
---|
437 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/> |
---|
438 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/> |
---|
439 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/> |
---|
440 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/> |
---|
441 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/> |
---|
442 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/> |
---|
443 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/> |
---|
444 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/> |
---|
445 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/> |
---|
446 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/> |
---|
447 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/> |
---|
448 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/> |
---|
449 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/> |
---|
450 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/> |
---|
451 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/> |
---|
452 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/> |
---|
453 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/> |
---|
454 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/> |
---|
455 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/> |
---|
456 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/> |
---|
457 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/> |
---|
458 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/> |
---|
459 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/> |
---|
460 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/> |
---|
461 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/> |
---|
462 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/> |
---|
463 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/> |
---|
464 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/> |
---|
465 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/> |
---|
466 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/> |
---|
467 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/> |
---|
468 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/> |
---|
469 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/> |
---|
470 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/> |
---|
471 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/> |
---|
472 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/> |
---|
473 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/> |
---|
474 | <w:LsdException Locked="false" Priority="19" QFormat="true" |
---|
475 | Name="Subtle Emphasis"/> |
---|
476 | <w:LsdException Locked="false" Priority="21" QFormat="true" |
---|
477 | Name="Intense Emphasis"/> |
---|
478 | <w:LsdException Locked="false" Priority="31" QFormat="true" |
---|
479 | Name="Subtle Reference"/> |
---|
480 | <w:LsdException Locked="false" Priority="32" QFormat="true" |
---|
481 | Name="Intense Reference"/> |
---|
482 | <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/> |
---|
483 | <w:LsdException Locked="false" Priority="37" SemiHidden="true" |
---|
484 | UnhideWhenUsed="true" Name="Bibliography"/> |
---|
485 | <w:LsdException Locked="false" Priority="39" SemiHidden="true" |
---|
486 | UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/> |
---|
487 | <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/> |
---|
488 | <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/> |
---|
489 | <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/> |
---|
490 | <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/> |
---|
491 | <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/> |
---|
492 | <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/> |
---|
493 | <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/> |
---|
494 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/> |
---|
495 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/> |
---|
496 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/> |
---|
497 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/> |
---|
498 | <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/> |
---|
499 | <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/> |
---|
500 | <w:LsdException Locked="false" Priority="46" |
---|
501 | Name="Grid Table 1 Light Accent 1"/> |
---|
502 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/> |
---|
503 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/> |
---|
504 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/> |
---|
505 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/> |
---|
506 | <w:LsdException Locked="false" Priority="51" |
---|
507 | Name="Grid Table 6 Colorful Accent 1"/> |
---|
508 | <w:LsdException Locked="false" Priority="52" |
---|
509 | Name="Grid Table 7 Colorful Accent 1"/> |
---|
510 | <w:LsdException Locked="false" Priority="46" |
---|
511 | Name="Grid Table 1 Light Accent 2"/> |
---|
512 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/> |
---|
513 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/> |
---|
514 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/> |
---|
515 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/> |
---|
516 | <w:LsdException Locked="false" Priority="51" |
---|
517 | Name="Grid Table 6 Colorful Accent 2"/> |
---|
518 | <w:LsdException Locked="false" Priority="52" |
---|
519 | Name="Grid Table 7 Colorful Accent 2"/> |
---|
520 | <w:LsdException Locked="false" Priority="46" |
---|
521 | Name="Grid Table 1 Light Accent 3"/> |
---|
522 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/> |
---|
523 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/> |
---|
524 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/> |
---|
525 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/> |
---|
526 | <w:LsdException Locked="false" Priority="51" |
---|
527 | Name="Grid Table 6 Colorful Accent 3"/> |
---|
528 | <w:LsdException Locked="false" Priority="52" |
---|
529 | Name="Grid Table 7 Colorful Accent 3"/> |
---|
530 | <w:LsdException Locked="false" Priority="46" |
---|
531 | Name="Grid Table 1 Light Accent 4"/> |
---|
532 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/> |
---|
533 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/> |
---|
534 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/> |
---|
535 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/> |
---|
536 | <w:LsdException Locked="false" Priority="51" |
---|
537 | Name="Grid Table 6 Colorful Accent 4"/> |
---|
538 | <w:LsdException Locked="false" Priority="52" |
---|
539 | Name="Grid Table 7 Colorful Accent 4"/> |
---|
540 | <w:LsdException Locked="false" Priority="46" |
---|
541 | Name="Grid Table 1 Light Accent 5"/> |
---|
542 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/> |
---|
543 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/> |
---|
544 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/> |
---|
545 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/> |
---|
546 | <w:LsdException Locked="false" Priority="51" |
---|
547 | Name="Grid Table 6 Colorful Accent 5"/> |
---|
548 | <w:LsdException Locked="false" Priority="52" |
---|
549 | Name="Grid Table 7 Colorful Accent 5"/> |
---|
550 | <w:LsdException Locked="false" Priority="46" |
---|
551 | Name="Grid Table 1 Light Accent 6"/> |
---|
552 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/> |
---|
553 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/> |
---|
554 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/> |
---|
555 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/> |
---|
556 | <w:LsdException Locked="false" Priority="51" |
---|
557 | Name="Grid Table 6 Colorful Accent 6"/> |
---|
558 | <w:LsdException Locked="false" Priority="52" |
---|
559 | Name="Grid Table 7 Colorful Accent 6"/> |
---|
560 | <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/> |
---|
561 | <w:LsdException Locked="false" Priority="47" Name="List Table 2"/> |
---|
562 | <w:LsdException Locked="false" Priority="48" Name="List Table 3"/> |
---|
563 | <w:LsdException Locked="false" Priority="49" Name="List Table 4"/> |
---|
564 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/> |
---|
565 | <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/> |
---|
566 | <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/> |
---|
567 | <w:LsdException Locked="false" Priority="46" |
---|
568 | Name="List Table 1 Light Accent 1"/> |
---|
569 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/> |
---|
570 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/> |
---|
571 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/> |
---|
572 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/> |
---|
573 | <w:LsdException Locked="false" Priority="51" |
---|
574 | Name="List Table 6 Colorful Accent 1"/> |
---|
575 | <w:LsdException Locked="false" Priority="52" |
---|
576 | Name="List Table 7 Colorful Accent 1"/> |
---|
577 | <w:LsdException Locked="false" Priority="46" |
---|
578 | Name="List Table 1 Light Accent 2"/> |
---|
579 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/> |
---|
580 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/> |
---|
581 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/> |
---|
582 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/> |
---|
583 | <w:LsdException Locked="false" Priority="51" |
---|
584 | Name="List Table 6 Colorful Accent 2"/> |
---|
585 | <w:LsdException Locked="false" Priority="52" |
---|
586 | Name="List Table 7 Colorful Accent 2"/> |
---|
587 | <w:LsdException Locked="false" Priority="46" |
---|
588 | Name="List Table 1 Light Accent 3"/> |
---|
589 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/> |
---|
590 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/> |
---|
591 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/> |
---|
592 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/> |
---|
593 | <w:LsdException Locked="false" Priority="51" |
---|
594 | Name="List Table 6 Colorful Accent 3"/> |
---|
595 | <w:LsdException Locked="false" Priority="52" |
---|
596 | Name="List Table 7 Colorful Accent 3"/> |
---|
597 | <w:LsdException Locked="false" Priority="46" |
---|
598 | Name="List Table 1 Light Accent 4"/> |
---|
599 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/> |
---|
600 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/> |
---|
601 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/> |
---|
602 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/> |
---|
603 | <w:LsdException Locked="false" Priority="51" |
---|
604 | Name="List Table 6 Colorful Accent 4"/> |
---|
605 | <w:LsdException Locked="false" Priority="52" |
---|
606 | Name="List Table 7 Colorful Accent 4"/> |
---|
607 | <w:LsdException Locked="false" Priority="46" |
---|
608 | Name="List Table 1 Light Accent 5"/> |
---|
609 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/> |
---|
610 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/> |
---|
611 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/> |
---|
612 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/> |
---|
613 | <w:LsdException Locked="false" Priority="51" |
---|
614 | Name="List Table 6 Colorful Accent 5"/> |
---|
615 | <w:LsdException Locked="false" Priority="52" |
---|
616 | Name="List Table 7 Colorful Accent 5"/> |
---|
617 | <w:LsdException Locked="false" Priority="46" |
---|
618 | Name="List Table 1 Light Accent 6"/> |
---|
619 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/> |
---|
620 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/> |
---|
621 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/> |
---|
622 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/> |
---|
623 | <w:LsdException Locked="false" Priority="51" |
---|
624 | Name="List Table 6 Colorful Accent 6"/> |
---|
625 | <w:LsdException Locked="false" Priority="52" |
---|
626 | Name="List Table 7 Colorful Accent 6"/> |
---|
627 | </w:LatentStyles> |
---|
628 | </xml><![endif]--> |
---|
629 | <style> |
---|
630 | <!-- |
---|
631 | /* Font Definitions */ |
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632 | @font-face |
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633 | {font-family:"Cambria Math"; |
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634 | panose-1:2 4 5 3 5 4 6 3 2 4; |
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635 | mso-font-charset:0; |
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636 | mso-generic-font-family:roman; |
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637 | mso-font-pitch:variable; |
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638 | mso-font-signature:-536870145 1107305727 0 0 415 0;} |
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639 | @font-face |
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640 | {font-family:Calibri; |
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641 | panose-1:2 15 5 2 2 2 4 3 2 4; |
---|
642 | mso-font-charset:0; |
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643 | mso-generic-font-family:swiss; |
---|
644 | mso-font-pitch:variable; |
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645 | mso-font-signature:-536870145 1073786111 1 0 415 0;} |
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646 | /* Style Definitions */ |
---|
647 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
---|
648 | {mso-style-unhide:no; |
---|
649 | mso-style-qformat:yes; |
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650 | mso-style-parent:""; |
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651 | margin:0in; |
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652 | margin-bottom:.0001pt; |
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653 | mso-pagination:widow-orphan; |
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654 | font-size:12.0pt; |
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655 | font-family:"Times New Roman",serif; |
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656 | mso-fareast-font-family:"Times New Roman"; |
---|
657 | mso-fareast-theme-font:minor-fareast;} |
---|
658 | h1 |
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659 | {mso-style-priority:9; |
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660 | mso-style-unhide:no; |
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661 | mso-style-qformat:yes; |
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662 | mso-style-link:"Heading 1 Char"; |
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663 | mso-margin-top-alt:auto; |
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664 | margin-right:0in; |
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665 | mso-margin-bottom-alt:auto; |
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666 | margin-left:0in; |
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667 | mso-pagination:widow-orphan; |
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790 | |
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791 | <h1><span style='mso-fareast-font-family:"Times New Roman"'>Merohedral twin |
---|
792 | refinement in GSAS-II<o:p></o:p></span></h1> |
---|
793 | |
---|
794 | <h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction: <o:p></o:p></span></h2> |
---|
795 | |
---|
796 | <p class=MsoNormal>In these exercises you will use GSAS-II to refine the |
---|
797 | structure of a few single crystal structures where there is merohedral |
---|
798 | twinning. There is a general discussion of twinning in International Tables for |
---|
799 | Crystallography (2006), Vol. C, Chapter 1.3, pp 10-14. Merohedral twinning |
---|
800 | occurs when the twin operation (2, m or <span style='position:relative; |
---|
801 | top:3pt'><span style='mso-no-proof:yes'><img width=9 height=19 id="_x0000_i1064" |
---|
802 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image015.png"></span>) |
---|
803 | belongs to the point group of the vector lattice but not of the crystal |
---|
804 | structure. Of the 230 space groups only 159 of them may have merohedral |
---|
805 | twining. </p> |
---|
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---|
841 | |
---|
842 | <p class=MsoNormal> </p> |
---|
843 | |
---|
844 | <p class=MsoNormal>The possible merohedral twin operators are shown in the |
---|
845 | above table (extracted from p 13 of Intl. Tables for <span class=SpellE>Cryst</span>., |
---|
846 | Vol. C). Merohedral twins are of two types: Type 1 are inversion twins and have |
---|
847 | only 2 components and Type 2 are where the twin operation does not belong to |
---|
848 | the Laue class of the crystal (only for space groups marked with * in above |
---|
849 | table) and multiple twin components may be found. For Type 1 the twin lattice |
---|
850 | exactly <span class=GramE>superimpose</span> so that if Friedels law is obeyed |
---|
851 | the twin components have the same value of |F|<sup>2</sup> (the twinning is |
---|
852 | undetectable!). However, in the presence of resonant scattering the |F|<sup>2</sup> |
---|
853 | components differ and if the twin components have unequal volumes then the |
---|
854 | Bragg intensities will differ from that obtained from the <span class=SpellE>untwinned</span> |
---|
855 | structure and then the twinning effects must be considered for |
---|
856 | refinement. Obviously all Type 1 crystals are <span class=SpellE>noncentrosymmetric</span>. |
---|
857 | For Type 2 the space group may be centrosymmetric from within a choice of just |
---|
858 | 55 possible space groups. However, the diffraction pattern may display apparent |
---|
859 | higher symmetry especially if the twin components are all equally present in |
---|
860 | the crystal. Note that menu entries and user input are shown in bold face |
---|
861 | below as <b><span style='font-family:"Calibri",sans-serif'>Help/About GSAS-II</span></b>, |
---|
862 | which lists first the name of the menu (here <b><span style='font-family:"Calibri",sans-serif'>Help</span></b>) |
---|
863 | and second the name of the entry in the menu (here <b><span style='font-family: |
---|
864 | "Calibri",sans-serif'>About GSAS-II</span></b>). If you have not done so |
---|
865 | already, start GSAS-II.</p> |
---|
866 | |
---|
867 | <h2 style='margin-bottom:.25in'><span style='mso-fareast-font-family:"Times New Roman"'><o:p> </o:p></span></h2> |
---|
868 | |
---|
869 | <p class=MsoNormal style='margin-bottom:8.0pt;line-height:105%'>.<br clear=all |
---|
870 | style='mso-special-character:line-break;page-break-before:always'> |
---|
871 | </p> |
---|
872 | |
---|
873 | <h2><span style='mso-fareast-font-family:"Times New Roman"'>Example 1. A Type 1 |
---|
874 | inversion twin C<sub>8</sub>H<sub>25</sub>Al<sub>0.84</sub>Ga<sub>1.16</sub>N<sub>3</sub> |
---|
875 | <o:p></o:p></span></h2> |
---|
876 | |
---|
877 | <p class=MsoNormal>This example was taken from Luo, et al., Dalton Trans. |
---|
878 | 4491(2006). The structure is given in the file <b><span style='font-family: |
---|
879 | "Calibri",sans-serif'>/exercises/<span class=SpellE>MerohedralTwins</span>/1b.cif</span></b> |
---|
880 | and the data are in <b><span style='font-family:"Calibri",sans-serif'>/exercises/<span |
---|
881 | class=SpellE>MerohedralTwins</span>/1b.fcf</span></b>. This example is <span |
---|
882 | class=SpellE>noncentrosymmetric</span> and the data was collected with |
---|
883 | radiation (<span class=SpellE>MoK</span>α) that gives significant resonant |
---|
884 | scattering from the Ga atoms. </p> |
---|
885 | |
---|
886 | <h2><span style='mso-fareast-font-family:"Times New Roman"'>Step 1. Setup for |
---|
887 | refinement<o:p></o:p></span></h2> |
---|
888 | |
---|
889 | <p class=MsoNormal>To begin do <b><span style='font-family:"Calibri",sans-serif'>Import/Phase/from |
---|
890 | CIF file</span></b> from the main GSAS-II data tree menu. A file selection |
---|
891 | window will appear; find the above <span class=SpellE>cif</span> file (
<b><span |
---|
892 | style='font-family:"Calibri",sans-serif'>1b.cif</span></b>) and select it. A |
---|
893 | popup window will appear</p> |
---|
894 | |
---|
895 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=445 height=249 |
---|
896 | id="_x0000_i1063" |
---|
897 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image005.png"></span></p> |
---|
898 | |
---|
899 | <p class=MsoNormal>Press <b><span style='font-family:"Calibri",sans-serif'>Yes</span></b>; |
---|
900 | a new popup will appear</p> |
---|
901 | |
---|
902 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=336 height=137 |
---|
903 | id="_x0000_i1062" |
---|
904 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image006.png"></span></p> |
---|
905 | |
---|
906 | <p class=MsoNormal>Press <b><span style='font-family:"Calibri",sans-serif'>OK</span></b>, |
---|
907 | and you will see the General page for this phase</p> |
---|
908 | |
---|
909 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=650 height=500 |
---|
910 | id="_x0000_i1061" |
---|
911 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image007.png"></span></p> |
---|
912 | |
---|
913 | <p class=MsoNormal>Next do <b><span style='font-family:"Calibri",sans-serif'>Import/Structure |
---|
914 | Factor/from CIF file</span></b> (that is the format of a <span class=SpellE>fcf</span> |
---|
915 | file); a file selection dialog box will appear with the previously selected |
---|
916 | directory chosen. Select <b><span style='font-family:"Calibri",sans-serif'>1b.fcf</span></b>; |
---|
917 | a popup window will appear</p> |
---|
918 | |
---|
919 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=447 height=249 |
---|
920 | id="_x0000_i1060" |
---|
921 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image008.png"></span></p> |
---|
922 | |
---|
923 | <p class=MsoNormal>Select <b><span style='font-family:"Calibri",sans-serif'>Yes</span></b>; |
---|
924 | a new popup window allowing you to change the name</p> |
---|
925 | |
---|
926 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=336 height=137 |
---|
927 | id="_x0000_i1059" |
---|
928 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image009.png"></span></p> |
---|
929 | |
---|
930 | <p class=MsoNormal>Press <b><span style='font-family:"Calibri",sans-serif'>OK</span></b>; |
---|
931 | after a pause and some activity a popup window will appear</p> |
---|
932 | |
---|
933 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=320 height=310 |
---|
934 | id="_x0000_i1058" |
---|
935 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image010.png"></span></p> |
---|
936 | |
---|
937 | <p class=MsoNormal>This makes the connection between the data set and the |
---|
938 | previously imported phase. Select the entry and press <b><span |
---|
939 | style='font-family:"Calibri",sans-serif'>OK</span></b>. You now have loaded all |
---|
940 | that is needed for the first example. The structure had previously been solved |
---|
941 | and refined with <span class=SpellE>Shelx</span> so you need not trouble about |
---|
942 | those steps. You can try to solve the structure in GSAS-II via charge flipping |
---|
943 | but this is not part of this exercise; we will only explore the twin analysis |
---|
944 | features of GSAS-II.</p> |
---|
945 | |
---|
946 | <h2><span style='mso-fareast-font-family:"Times New Roman"'>Step 2. Refinement |
---|
947 | of twinned structure<o:p></o:p></span></h2> |
---|
948 | |
---|
949 | <p class=MsoNormal>Before beginning the refinement, it usually the practice to |
---|
950 | eliminate the poorly measured reflections where F<sup>2</sup><sub>obs</sub> |
---|
951 | < 2<span style='font-family:Symbol'>s</span>(F<sup>2</sup>). Select the <b><span |
---|
952 | style='font-family:"Calibri",sans-serif'>Controls</span></b> entry from the |
---|
953 | GSAS-II data tree.</p> |
---|
954 | |
---|
955 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=522 height=301 |
---|
956 | id="_x0000_i1057" |
---|
957 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image016.png"></span></p> |
---|
958 | |
---|
959 | <p class=MsoNormal>Change <b><span style='font-family:"Calibri",sans-serif'>Min |
---|
960 | <span class=SpellE>obs</span>/sig</span></b> to <b><span style='font-family: |
---|
961 | "Calibri",sans-serif'>2.0</span></b>. Next, select the <b><span |
---|
962 | style='font-family:"Calibri",sans-serif'>Phases/C8 H25 Al0.84 Ga1.16</span></b> |
---|
963 | <span class=GramE>entry</span> in the GSAS-II data tree and choose the <b><span |
---|
964 | style='font-family:"Calibri",sans-serif'>Data</span></b> tab</p> |
---|
965 | |
---|
966 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=434 height=444 |
---|
967 | id="_x0000_i1056" |
---|
968 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image011.png"></span></p> |
---|
969 | |
---|
970 | <p class=MsoNormal>Notice that the <b><span style='font-family:"Calibri",sans-serif'>Scale |
---|
971 | factor</span></b> is selected for refinement by default. If you refine it, you |
---|
972 | will get an <span class=SpellE>R<sub>w</sub></span>= 2.85% which isnt too bad. |
---|
973 | However, you are unsure what the hand of the molecule is in this structure and |
---|
974 | the experiment with <span class=SpellE>MoKa</span> radiation should give |
---|
975 | sufficient resonant scattering to determine this. The <b><span |
---|
976 | style='font-family:"Calibri",sans-serif'>Flack parameter</span></b> gives you a |
---|
977 | way to evaluate which hand the molecule is. If upon refinement the value is ~0 |
---|
978 | then you have correctly described the hand. Otherwise if the value is ~1 then |
---|
979 | the opposite hand is the correct and the structure needs to be inverted. So |
---|
980 | lets test this; select the <b><span style='font-family:"Calibri",sans-serif'>Flack |
---|
981 | parameter</span></b> for refinement and do <b><span style='font-family:"Calibri",sans-serif'>Calculate/Refine</span></b> |
---|
982 | from the main GSAS-II data tree menu. The structure will quickly refine to give |
---|
983 | <span class=SpellE>R<sub>w</sub></span>=2.087% which is a considerable |
---|
984 | improvement on Scale factor alone. The Flack parameter is now 0.452, meaning |
---|
985 | that both hands somehow exist in the structure. This can happen if the crystal |
---|
986 | is <span class=SpellE>merohedrally</span> inversion twinned.</p> |
---|
987 | |
---|
988 | <p class=MsoNormal>To introduce this twin, press the <b><span style='font-family: |
---|
989 | "Calibri",sans-serif'>Add Twin Law</span></b> box; the window will be redrawn.</p> |
---|
990 | |
---|
991 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=434 height=444 |
---|
992 | id="_x0000_i1055" |
---|
993 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image013.png"></span></p> |
---|
994 | |
---|
995 | <p class=MsoNormal>Notice that two Twin Law matrices have been generated; one |
---|
996 | is the identity for the reference structure and the other by default is the |
---|
997 | merohedral inverse. If some other twin law is desired, then the matrix elements |
---|
998 | need to be changed. Moreover, the Flack parameter has vanished as it is no |
---|
999 | longer needed. Press the <b><span style='font-family:"Calibri",sans-serif'>Refine</span></b> |
---|
1000 | button for the <b><span style='font-family:"Calibri",sans-serif'>Twin Law |
---|
1001 | fraction</span></b> and rerun the refinement. The Data window now has.</p> |
---|
1002 | |
---|
1003 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=449 height=500 |
---|
1004 | id="_x0000_i1054" |
---|
1005 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image014.png"></span></p> |
---|
1006 | |
---|
1007 | <p class=MsoNormal>The refinement quickly converged to where it was before but |
---|
1008 | the twin fractions are now ~56/44 consistent with the ~45% Flack parameter |
---|
1009 | obtained earlier. It is likely that the crystal is macroscopically twinned thus |
---|
1010 | the twin fractions are not exactly 50/50. This completes this example; you can |
---|
1011 | save your project if you want to explore other features of GSAS-II with it.</p> |
---|
1012 | |
---|
1013 | <h2><span style='mso-fareast-font-family:"Times New Roman"'>Example 2. A Type 2 |
---|
1014 | only merohedral twin <br> |
---|
1015 | [Al(OC<sub>6</sub>H<sub>4</sub>(C<sub>3</sub>H<sub>7</sub>)<sub>2</sub>)]<sup>-</sup> |
---|
1016 | [NC<sub>7</sub>H<sub>8</sub>]<sup>+</sup><o:p></o:p></span></h2> |
---|
1017 | |
---|
1018 | <p class=MsoNormal>In this case the data collection Laue statistics (very |
---|
1019 | nearly <span style='position:relative;top:3pt'><span style='mso-no-proof:yes'><img |
---|
1020 | width=9 height=19 id="_x0000_i1053" |
---|
1021 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image026.png"></span>m) |
---|
1022 | and systematic extinctions indicated that the space group was either one of the |
---|
1023 | <span class=SpellE>enantiomorphic</span> pair P3<sub>1</sub>21 or P3<sub>2</sub>21 |
---|
1024 | or possibly one of the pair P3<sub>1</sub> or P3<sub>2</sub>. If the true structure |
---|
1025 | was of the lower symmetry P3<sub>1</sub> or P3<sub>2</sub> then there must be |
---|
1026 | Type 2 merohedral twinning to make the diffraction pattern appear to have |
---|
1027 | higher symmetry (<span style='position:relative;top:3pt'><span |
---|
1028 | style='mso-no-proof:yes'><img width=9 height=19 id="_x0000_i1052" |
---|
1029 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image026.png"></span>m |
---|
1030 | instead of <span style='position:relative;top:3pt'><span style='mso-no-proof: |
---|
1031 | yes'><img width=9 height=19 id="_x0000_i1051" |
---|
1032 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image026.png"></span>); |
---|
1033 | this exercise will explore this possibility. The data were collected with <span |
---|
1034 | class=SpellE>MoK</span><span style='font-family:Symbol'>a</span> radiation so |
---|
1035 | there is little resonant scattering and thus the choice of hand is |
---|
1036 | indeterminate. Solving the structure in P3<sub>2</sub>21 yielded a poorly |
---|
1037 | fitting structure with disorder particularly in the cation. Resolving the |
---|
1038 | structure in P3<sub>2</sub> gave a structure with no disorder and a better fit |
---|
1039 | to the data (but still not great). As this work was done with <span |
---|
1040 | class=SpellE>Shelx</span> this result is in the form of a <span class=SpellE>Shelx</span> |
---|
1041 | input file (2b.ins thanks to V. Young for this example). If you have not done |
---|
1042 | so already, start GSAS-II and start with a fresh project.</p> |
---|
1043 | |
---|
1044 | <h2><span style='mso-fareast-font-family:"Times New Roman"'>Step 1. Setup for |
---|
1045 | refinement<o:p></o:p></span></h2> |
---|
1046 | |
---|
1047 | <p class=MsoNormal>To begin we need to import the phase information from the <span |
---|
1048 | class=SpellE>Shelx</span> ins file. From the main GSAS-II data tree menu, do <b><span |
---|
1049 | style='font-family:"Calibri",sans-serif'>Import/Phase/from <span class=SpellE>Shelx</span> |
---|
1050 | ins, res file</span></b> (the ins file is input to <span class=SpellE>Shelx</span> |
---|
1051 | and a res file is the output result after a <span class=SpellE>Shelx</span> |
---|
1052 | run; either can be used here). Select <b><span style='font-family:"Calibri",sans-serif'>2b.ins</span></b> |
---|
1053 | from the file selection window; a popup window will ask if this file is the one |
---|
1054 | you want.</p> |
---|
1055 | |
---|
1056 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=410 height=262 |
---|
1057 | id="_x0000_i1050" |
---|
1058 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image012.png"></span></p> |
---|
1059 | |
---|
1060 | <p class=MsoNormal>Press <b><span style='font-family:"Calibri",sans-serif'>Yes</span></b>; |
---|
1061 | a Read Warning will appear.</p> |
---|
1062 | |
---|
1063 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1064 | id="Picture_x0020_39" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:371.25pt; |
---|
1065 | height:176.25pt;visibility:visible;mso-wrap-style:square'> |
---|
1066 | <v:imagedata src="Merohedral%20twin%20refinement%20in%20GSAS_files/image001.png" |
---|
1067 | o:title=""/> |
---|
1068 | </v:shape><![endif]--><![if !vml]><img width=495 height=235 |
---|
1069 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image002.gif" v:shapes="Picture_x0020_39"><![endif]></span></p> |
---|
1070 | |
---|
1071 | <p class=MsoNormal>There are two significant warnings concerning <span |
---|
1072 | class=SpellE>Shelx</span> files. One is that the file never contains the space |
---|
1073 | group symbol (<span class=SpellE>Shelx</span> requires just the operators), so |
---|
1074 | GSAS-II sets the space group to P 1 by default and you will need to change it |
---|
1075 | to P3<sub>2</sub> immediately (next window). The other warning is that hydrogen |
---|
1076 | atoms were found; these usually cannot be refined unconstrained with x-ray |
---|
1077 | data. The warning recommends replacing them with <span class=SpellE>stereochemically</span> |
---|
1078 | determined ones (this is illustrated in the 3<sup>rd</sup> Exercise of this |
---|
1079 | tutorial) and the last line of the Warning tells you what to do if they are to |
---|
1080 | be refined. Here we will only refine twin laws & scale factors so this is |
---|
1081 | unnecessary. Press <b><span style='font-family:"Calibri",sans-serif'>OK</span></b>; |
---|
1082 | you get the opportunity to change the Phase name (I know it is very long but |
---|
1083 | that doesnt matter here). Press <b><span style='font-family:"Calibri",sans-serif'>OK</span></b>; |
---|
1084 | the General tab for this phase is shown. </p> |
---|
1085 | |
---|
1086 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=624 height=336 |
---|
1087 | id="_x0000_i1048" |
---|
1088 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image027.png"></span></p> |
---|
1089 | |
---|
1090 | <p class=MsoNormal>Change the Space group to <b><span style='font-family:"Calibri",sans-serif'>P |
---|
1091 | 32</span></b>; the window will be redrawn after a popup showing the operations. |
---|
1092 | You can see the structure by selecting <b><span style='font-family:"Calibri",sans-serif'>Draw |
---|
1093 | Atoms</span></b>.</p> |
---|
1094 | |
---|
1095 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=478 height=358 |
---|
1096 | id="_x0000_i1047" |
---|
1097 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image028.jpg"></span></p> |
---|
1098 | |
---|
1099 | <p class=MsoNormal> </p> |
---|
1100 | |
---|
1101 | <p class=MsoNormal>The large anion containing the Al atom is to the left and |
---|
1102 | the smaller cation to the right.</p> |
---|
1103 | |
---|
1104 | <p class=MsoNormal>Next do <b><span style='font-family:"Calibri",sans-serif'>Import/Structure |
---|
1105 | Factor/from <span class=SpellE>Shelx</span> HKLF 4 F<sup>2</sup> file</span></b> |
---|
1106 | and select <b><span style='font-family:"Calibri",sans-serif'>2b.hkl</span></b> |
---|
1107 | from the file dialog box; a popup will appear showing a few lines.</p> |
---|
1108 | |
---|
1109 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=366 height=262 |
---|
1110 | id="_x0000_i1046" |
---|
1111 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image022.png"></span></p> |
---|
1112 | |
---|
1113 | <p class=MsoNormal>This is the right file; a <span class=SpellE>Shelx</span> |
---|
1114 | HKLF 4 file consists of records with just <span class=SpellE><span class=GramE>h,k</span>,l</span>, |
---|
1115 | F<sup>2</sup> and <span style='font-family:Symbol'>s</span>(F<sup>2</sup>). |
---|
1116 | Press <b><span style='font-family:"Calibri",sans-serif'>Yes</span></b> and <b><span |
---|
1117 | style='font-family:"Calibri",sans-serif'>OK</span></b> on the next one (well |
---|
1118 | keep the name as it is). Choose the phase with the long name on the next popup |
---|
1119 | and press <b><span style='font-family:"Calibri",sans-serif'>OK</span></b>; a 2D |
---|
1120 | display of the hk0 zone is plotted.</p> |
---|
1121 | |
---|
1122 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=624 height=535 |
---|
1123 | id="_x0000_i1045" |
---|
1124 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image029.png"></span></p> |
---|
1125 | |
---|
1126 | <p class=MsoNormal>The size of the green circles <span class=GramE>are</span> |
---|
1127 | proportional to <span class=SpellE>Fo</span> (after a structure factor |
---|
1128 | calculation blue rings will appear for Fc).</p> |
---|
1129 | |
---|
1130 | <p class=MsoNormal>You now have loaded all that is needed for the second |
---|
1131 | example. The structure had previously been solved and refined with <span |
---|
1132 | class=SpellE>Shelx</span> so you need not trouble about those steps. You can |
---|
1133 | try to solve the structure in GSAS-II via charge flipping but this is not part |
---|
1134 | of this exercise (it isnt easy because of the twinning); we will only explore |
---|
1135 | the twin analysis features of GSAS-II.</p> |
---|
1136 | |
---|
1137 | <h2><span style='mso-fareast-font-family:"Times New Roman"'>Step 2. Refinement |
---|
1138 | of twinned structure<o:p></o:p></span></h2> |
---|
1139 | |
---|
1140 | <p class=MsoNormal>Before beginning the refinement, it usually the practice to |
---|
1141 | eliminate the poorly measured reflections where F<sup>2</sup><sub>obs</sub> |
---|
1142 | < 2<span style='font-family:Symbol'>s</span>(F<sup>2</sup>). Select the <b><span |
---|
1143 | style='font-family:"Calibri",sans-serif'>Controls</span></b> entry from the |
---|
1144 | GSAS-II data tree.</p> |
---|
1145 | |
---|
1146 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=522 height=301 |
---|
1147 | id="_x0000_i1044" |
---|
1148 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image016.png"></span></p> |
---|
1149 | |
---|
1150 | <p class=MsoNormal>Change <b><span style='font-family:"Calibri",sans-serif'>Min |
---|
1151 | <span class=SpellE>obs</span>/sig</span></b> to <b><span style='font-family: |
---|
1152 | "Calibri",sans-serif'>2.0</span></b>. Next, select the <b><span |
---|
1153 | style='font-family:"Calibri",sans-serif'>Phases/MEROHEDRAL
</span></b> entry in |
---|
1154 | the GSAS-II data tree and choose the <b><span style='font-family:"Calibri",sans-serif'>Data</span></b> |
---|
1155 | tab.</p> |
---|
1156 | |
---|
1157 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=507 height=444 |
---|
1158 | id="_x0000_i1043" |
---|
1159 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image030.png"></span></p> |
---|
1160 | |
---|
1161 | <p class=MsoNormal>Notice that the <b><span style='font-family:"Calibri",sans-serif'>Scale |
---|
1162 | factor</span></b> is selected for refinement by default. If you refine it, you |
---|
1163 | will get an <span class=SpellE>R<sub>w</sub></span>~ 25% which is terrible. If |
---|
1164 | you try refining atom positions & thermal parameters you could possibly <span |
---|
1165 | class=GramE>lower</span> it to ~15% (still terrible) and the resulting |
---|
1166 | structure would not be very satisfactory. However, we have suspected from the |
---|
1167 | equivalence of <span style='position:relative;top:3pt'><span style='mso-no-proof: |
---|
1168 | yes'><img width=9 height=19 id="_x0000_i1042" |
---|
1169 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image031.png"></span> and |
---|
1170 | <span style='position:relative;top:3pt'><span style='mso-no-proof:yes'><img |
---|
1171 | width=9 height=19 id="_x0000_i1041" |
---|
1172 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image026.png"></span>m1 |
---|
1173 | Laue data symmetries that there is twinning so dont bother trying to make it |
---|
1174 | better by refining the structure. To determine the possible twin law we refer |
---|
1175 | to Table 1.3.4.2 of the International Tables for Crystallography Vol C. and see |
---|
1176 | that indeed Laue <span style='position:relative;top:3pt'><span |
---|
1177 | style='mso-no-proof:yes'><img width=9 height=19 id="_x0000_i1040" |
---|
1178 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image026.png"></span>m1 |
---|
1179 | as P3<sub>2</sub>21 can be simulated by twinned Laue <span style='position: |
---|
1180 | relative;top:3pt'><span style='mso-no-proof:yes'><img width=9 height=19 |
---|
1181 | id="_x0000_i1039" |
---|
1182 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image026.png"></span> crystals |
---|
1183 | in P3<sub>2</sub>; the possible operator is shown in Table 1.3.4.1 (reproduced |
---|
1184 | above) as either a mirror or a 2-fold. The detailed symbolism in the table (m.<span |
---|
1185 | class=GramE>., ..</span>2/.2.) indicates (perhaps obscurely) the operator |
---|
1186 | specifics. See P3m1 and P3<sub>2</sub>21 space groups in International Tables |
---|
1187 | for Crystallography, Vol A for the operations m as <span style='position:relative; |
---|
1188 | top:3pt'><span style='mso-no-proof:yes'><img width=26 height=19 |
---|
1189 | id="_x0000_i1038" |
---|
1190 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image032.png"></span> or |
---|
1191 | 2 as <span style='position:relative;top:3pt'><span style='mso-no-proof:yes'><img |
---|
1192 | width=26 height=19 id="_x0000_i1037" |
---|
1193 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image033.png"></span>; we |
---|
1194 | will use the 2-fold since the m inverts the structure which we are not |
---|
1195 | sensitive to in this experiment.</p> |
---|
1196 | |
---|
1197 | <p class=MsoNormal>Select <b><span style='font-family:"Calibri",sans-serif'>Add |
---|
1198 | Twin Law</span></b>; the Data tab will be redrawn with the inversion for the |
---|
1199 | second law. Replace this with the 2-fold (<b><span style='font-family:"Calibri",sans-serif'>0 |
---|
1200 | 1 0, 1 0 0, 0 0 -1</span></b>) and check the <b><span style='font-family:"Calibri",sans-serif'>Refine</span></b> |
---|
1201 | box. It should look like.</p> |
---|
1202 | |
---|
1203 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=507 height=500 |
---|
1204 | id="_x0000_i1036" |
---|
1205 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image034.png"></span></p> |
---|
1206 | |
---|
1207 | <p class=MsoNormal>Now do <b><span style='font-family:"Calibri",sans-serif'>Calculate/Refine</span></b>; |
---|
1208 | there will be an immediate improvement in the fit to <span class=SpellE>Rw</span>=5.05% |
---|
1209 | and the twin fractions will be ~50/50. Clearly this crystal is Type 2 <span |
---|
1210 | class=SpellE>merohedrally</span> twinned; we cannot determine if there is any |
---|
1211 | Type 1 twinning because we lack sufficient resonant scattering to see it. This |
---|
1212 | ends the second example; you can save the project file.</p> |
---|
1213 | |
---|
1214 | <h2><span style='mso-fareast-font-family:"Times New Roman"'>Example 3. A Type 1 |
---|
1215 | & 2 merohedral twin <span class=SpellE>Cp</span>*Cs(NC<sub>5</sub>H<sub>5</sub>)<o:p></o:p></span></h2> |
---|
1216 | |
---|
1217 | <p class=MsoNormal>This <span class=SpellE>ecample</span> is very similar to |
---|
1218 | the previous one except that the Cs atom has significant resonant scattering |
---|
1219 | for <span class=SpellE>MoKa</span> radiation allowing detection of Type 1 <span |
---|
1220 | class=SpellE>merohedry</span>. The data set has apparent 6/m Laue symmetry but |
---|
1221 | may be 6/mmm for the space groups P61/P65 or P6122/P6522. The combination of |
---|
1222 | Type 1 and Type 2 twins requires 4 twin laws to be explored for this <span |
---|
1223 | class=SpellE>pentamethylcyclopentadienyl</span> Cs complex. As this work was |
---|
1224 | done with <span class=SpellE>Shelx</span> this result is in the form of a <span |
---|
1225 | class=SpellE>Shelx</span> input file (3a.ins thanks to V. Young for this |
---|
1226 | example). If you have not done so already, start GSAS-II and start with a fresh |
---|
1227 | project.</p> |
---|
1228 | |
---|
1229 | <h2><span style='mso-fareast-font-family:"Times New Roman"'>Step 1. Setup for |
---|
1230 | refinement<o:p></o:p></span></h2> |
---|
1231 | |
---|
1232 | <p class=MsoNormal>To begin we need to import the phase information from the <span |
---|
1233 | class=SpellE>Shelx</span> ins file. From the main GSAS-II data tree menu, do <b><span |
---|
1234 | style='font-family:"Calibri",sans-serif'>Import/Phase/from <span class=SpellE>Shelx</span> |
---|
1235 | ins, res file</span></b> (the ins file is input to <span class=SpellE>Shelx</span> |
---|
1236 | and a res file is the output result after a <span class=SpellE>Shelx</span> |
---|
1237 | run; either can be used here). Select <b><span style='font-family:"Calibri",sans-serif'>3a.ins</span></b> |
---|
1238 | from the file selection window; a popup window will ask if this file is the one |
---|
1239 | you want.</p> |
---|
1240 | |
---|
1241 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=366 height=262 |
---|
1242 | id="_x0000_i1035" |
---|
1243 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image035.png"></span></p> |
---|
1244 | |
---|
1245 | <p class=MsoNormal>It is; press the <b><span style='font-family:"Calibri",sans-serif'>Yes</span></b> |
---|
1246 | button. You will then see the SHELX Read Warning; you will have to change the |
---|
1247 | space group to P61 in a bit. Press <b><span style='font-family:"Calibri",sans-serif'>OK</span></b> |
---|
1248 | and leave the name alone (press <b><span style='font-family:"Calibri",sans-serif'>OK</span></b> |
---|
1249 | again). Change the Space group to <b><span style='font-family:"Calibri",sans-serif'>P |
---|
1250 | 61</span></b>; the General tab will be redrawn after showing you the operators.</p> |
---|
1251 | |
---|
1252 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=624 height=467 |
---|
1253 | id="_x0000_i1034" |
---|
1254 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image036.png"></span></p> |
---|
1255 | |
---|
1256 | <p class=MsoNormal>Next do <b><span style='font-family:"Calibri",sans-serif'>Import/Structure |
---|
1257 | Factor/from CIF file</span></b> and select <b><span style='font-family:"Calibri",sans-serif'>3a.fcf</span></b> |
---|
1258 | from the file dialog. Press <b><span style='font-family:"Calibri",sans-serif'>Yes</span></b> |
---|
1259 | in the next popup and <b><span style='font-family:"Calibri",sans-serif'>OK</span></b> |
---|
1260 | on the name change popup. Select the file name in the Add to phases popup and |
---|
1261 | press <b><span style='font-family:"Calibri",sans-serif'>OK</span></b>; the hk0 |
---|
1262 | zone of the structure factors will be displayed. Note that this plot shows both |
---|
1263 | green (<span class=SpellE>Fo</span>) and blue (Fc) circles with a small solid |
---|
1264 | red or green circle in the centers. These are for the +/- <span |
---|
1265 | style='font-family:Symbol'>D</span>F values. Fc is here because this <span |
---|
1266 | class=SpellE>fcf</span> file was obtained after refinement via <span |
---|
1267 | class=SpellE>Shelx</span>.</p> |
---|
1268 | |
---|
1269 | <p class=MsoNormal>You now have loaded all that is needed for the third |
---|
1270 | example. The structure had previously been solved and refined with <span |
---|
1271 | class=SpellE>Shelx</span> so you need not trouble about those steps. You can |
---|
1272 | try to solve the structure in GSAS-II via charge flipping but this is not part |
---|
1273 | of this exercise (it isnt easy because of the twinning; charge flipping will |
---|
1274 | readily give the Cs position & most of the rest. It can be completed via |
---|
1275 | difference Fourier techniques); we will only explore the twin analysis features |
---|
1276 | of GSAS-II.</p> |
---|
1277 | |
---|
1278 | <h2><span style='mso-fareast-font-family:"Times New Roman"'>Step 2. Refinement |
---|
1279 | of twinned structure<o:p></o:p></span></h2> |
---|
1280 | |
---|
1281 | <p class=MsoNormal>Before beginning the refinement, it usually the practice to |
---|
1282 | eliminate the poorly measured reflections where F<sup>2</sup><sub>obs</sub> |
---|
1283 | < 2<span style='font-family:Symbol'>s</span>(F<sup>2</sup>). Select the <b><span |
---|
1284 | style='font-family:"Calibri",sans-serif'>Controls</span></b> entry from the |
---|
1285 | GSAS-II data tree.</p> |
---|
1286 | |
---|
1287 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=522 height=301 |
---|
1288 | id="_x0000_i1033" |
---|
1289 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image016.png"></span></p> |
---|
1290 | |
---|
1291 | <p class=MsoNormal>Change <b><span style='font-family:"Calibri",sans-serif'>Min |
---|
1292 | <span class=SpellE>obs</span>/sig</span></b> to <b><span style='font-family: |
---|
1293 | "Calibri",sans-serif'>2.0</span></b>. Next, select the <b><span |
---|
1294 | style='font-family:"Calibri",sans-serif'>Phases/Cs
</span></b> entry in the |
---|
1295 | GSAS-II data tree and choose the <b><span style='font-family:"Calibri",sans-serif'>Data</span></b> |
---|
1296 | tab.</p> |
---|
1297 | |
---|
1298 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=434 height=444 |
---|
1299 | id="_x0000_i1032" |
---|
1300 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image037.png"></span></p> |
---|
1301 | |
---|
1302 | <p class=MsoNormal>Notice that the <b><span style='font-family:"Calibri",sans-serif'>Scale |
---|
1303 | factor</span></b> is selected for refinement by default. If you refine it, you |
---|
1304 | will get an <span class=SpellE>R<sub>w</sub></span>~ 17% which is terrible. It |
---|
1305 | doesnt change much if you add the Flack parameter (~0.36). If you try refining |
---|
1306 | atom positions & thermal parameters you could possibly <span class=GramE>lower</span> |
---|
1307 | it but the resulting structure would not be very satisfactory. However, we have |
---|
1308 | suspected from the equivalence of 6/m and 6/mmm Laue data symmetries that there |
---|
1309 | is twinning so dont bother trying to make it better by refining the structure. |
---|
1310 | To determine the possible twin <span class=GramE>laws</span> we again refer to |
---|
1311 | Table 1.3.4.2 of the International Tables for Crystallography Vol C. and see |
---|
1312 | that indeed Laue 6/mmm as P6122 can be simulated by twinned Laue 6/m crystals |
---|
1313 | in P61; the possible operator is shown in Table 1.3.4.1 (reproduced above) as |
---|
1314 | either a mirror or a 2-fold. The detailed symbolism in the table (m.., |
---|
1315 | ..2/.2.) indicates (perhaps obscurely) the operator specifics; they are m as <span |
---|
1316 | style='position:relative;top:3pt'><!--[if gte msEquation 12]><m:oMath><m:acc><m:accPr><m:chr |
---|
1317 | m:val="̅"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family: |
---|
1318 | "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic; |
---|
1319 | mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:accPr><m:e><i |
---|
1320 | style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>y</m:r></span></i></m:e></m:acc><m:acc><m:accPr><m:chr |
---|
1321 | m:val="̅"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family: |
---|
1322 | "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic; |
---|
1323 | mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:accPr><m:e><i |
---|
1324 | style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>x</m:r></span></i></m:e></m:acc><i |
---|
1325 | style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>z</m:r></span></i></m:oMath><![endif]--><![if !msEquation]><span |
---|
1326 | style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family: |
---|
1327 | "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; |
---|
1328 | top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: |
---|
1329 | EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" |
---|
1330 | type="#_x0000_t75" style='width:19.5pt;height:14.25pt'> |
---|
1331 | <v:imagedata src="Merohedral%20twin%20refinement%20in%20GSAS_files/image003.png" |
---|
1332 | o:title="" chromakey="white"/> |
---|
1333 | </v:shape><![endif]--><![if !vml]><img width=26 height=19 |
---|
1334 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image004.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]> or |
---|
1335 | 2 as <!--[if gte msEquation 12]><m:oMath><i style='mso-bidi-font-style:normal'><span |
---|
1336 | style='font-family:"Cambria Math",serif'><m:r><span style='position:relative; |
---|
1337 | top:3pt'>yx</m:r></span></i><m:acc><m:accPr><m:chr m:val="̅"/><span |
---|
1338 | style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math"; |
---|
1339 | mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: |
---|
1340 | normal'><m:ctrlPr></m:ctrlPr></span></m:accPr><m:e><i style='mso-bidi-font-style: |
---|
1341 | normal'><span style='font-family:"Cambria Math",serif'><m:r>z</m:r></span></i></m:e></m:acc></m:oMath><![endif]--><![if !msEquation]><span |
---|
1342 | style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family: |
---|
1343 | "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; |
---|
1344 | top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language: |
---|
1345 | EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" |
---|
1346 | type="#_x0000_t75" style='width:19.5pt;height:14.25pt'> |
---|
1347 | <v:imagedata src="Merohedral%20twin%20refinement%20in%20GSAS_files/image005.png" |
---|
1348 | o:title="" chromakey="white"/> |
---|
1349 | </v:shape><![endif]--><![if !vml]><img width=26 height=19 |
---|
1350 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image006.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>; |
---|
1351 | we will use the 2-fold, m and inversion operators to fully test for presence of |
---|
1352 | the 4 possible twin laws. Press the <b><span style='font-family:"Calibri",sans-serif'>Add |
---|
1353 | Twin Law</span></b> button <b><span style='font-family:"Calibri",sans-serif'>3 |
---|
1354 | times</span></b>; each time the window will be redrawn. When done you should |
---|
1355 | see.</p> |
---|
1356 | |
---|
1357 | <p class=MsoNormal><span style='mso-no-proof:yes'><img width=434 height=444 |
---|
1358 | id="_x0000_i1031" |
---|
1359 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image038.png"></span> </p> |
---|
1360 | |
---|
1361 | <p class=MsoNormal>For the third and fourth matrix enter <b><span |
---|
1362 | style='font-family:"Calibri",sans-serif'>0 1 0 1 0 0 0 0 -1</span></b> and <b><span |
---|
1363 | style='font-family:"Calibri",sans-serif'>0 -1 0 -1 0 0 0 0</span></b> <b><span |
---|
1364 | style='font-family:"Calibri",sans-serif'>1</span></b> as the 2-fold and mirror |
---|
1365 | operators (the 2<sup>nd</sup> matrix is the inversion by default). Select the <b><span |
---|
1366 | style='font-family:"Calibri",sans-serif'>Refine</span></b> button and do <b><span |
---|
1367 | style='font-family:"Calibri",sans-serif'>Calculate/Refine</span></b> from the |
---|
1368 | main menu. The <span class=SpellE>Rw</span> will immediately drop to ~2.26% |
---|
1369 | (RF~2.05%). The four twin element fractions will show various values.</p> |
---|
1370 | |
---|
1371 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1372 | id="Picture_x0020_40" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:336.75pt; |
---|
1373 | height:375pt;visibility:visible;mso-wrap-style:square'> |
---|
1374 | <v:imagedata src="Merohedral%20twin%20refinement%20in%20GSAS_files/image007.png" |
---|
1375 | o:title=""/> |
---|
1376 | </v:shape><![endif]--><![if !vml]><img width=449 height=500 |
---|
1377 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image008.gif" v:shapes="Picture_x0020_40"><![endif]></span></p> |
---|
1378 | |
---|
1379 | <p class=MsoNormal>The negative one for the 3<sup>rd</sup> twin fraction is |
---|
1380 | nonphysical and the 1<sup>st</sup> twin fraction is small. It is likely that |
---|
1381 | the true space group is P6<sub>5</sub> and Type 2 <span class=SpellE>merohedrally</span> |
---|
1382 | twinned (twin fractions 2 & 4). We can improve it by refining the atom |
---|
1383 | positions and thermal parameters, but first we need to replace the hydrogen |
---|
1384 | atoms as suggested by the <span class=SpellE>Shelx</span> warning. Select the <b |
---|
1385 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1386 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms </span></b>tab |
---|
1387 | for the phase.</p> |
---|
1388 | |
---|
1389 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1390 | id="Picture_x0020_41" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt; |
---|
1391 | height:225pt;visibility:visible;mso-wrap-style:square'> |
---|
1392 | <v:imagedata src="Merohedral%20twin%20refinement%20in%20GSAS_files/image009.png" |
---|
1393 | o:title=""/> |
---|
1394 | </v:shape><![endif]--><![if !vml]><img width=700 height=300 |
---|
1395 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image010.gif" v:shapes="Picture_x0020_41"><![endif]></span></p> |
---|
1396 | |
---|
1397 | <p class=MsoNormal>If you scroll down the page, youll see H-atoms with default |
---|
1398 | <span class=SpellE>Uiso</span> (=0.025) values. To replace them, the old ones |
---|
1399 | need to be deleted; double click the <b style='mso-bidi-font-weight:normal'><span |
---|
1400 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1401 | mso-hansi-theme-font:minor-latin'>Type</span></b> column heading and select <b |
---|
1402 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1403 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>H</span></b> |
---|
1404 | and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1405 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. |
---|
1406 | The H-atoms will be highlighted (and plotted in green). Do <b style='mso-bidi-font-weight: |
---|
1407 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1408 | minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Delete atom</span></b> from |
---|
1409 | the menu; the H-atoms will be deleted and the structure will be redrawn. Next |
---|
1410 | double <span class=GramE>click</span> the <b style='mso-bidi-font-weight:normal'><span |
---|
1411 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1412 | mso-hansi-theme-font:minor-latin'>Type</span></b> column heading and select <b |
---|
1413 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1414 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>C</span></b>; |
---|
1415 | all the C-atoms will be selected (and shown in green on the plot). Do <b |
---|
1416 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1417 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Insert |
---|
1418 | H atoms</span></b>; a Distance Angle Controls will appear. Occasionally these values |
---|
1419 | may need to be changed but not this time; press <b style='mso-bidi-font-weight: |
---|
1420 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1421 | minor-latin;mso-hansi-theme-font:minor-latin'>Ok</span></b>. The next popup is |
---|
1422 | for the H atoms add controls.</p> |
---|
1423 | |
---|
1424 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1425 | id="Picture_x0020_42" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:300pt; |
---|
1426 | height:363.75pt;visibility:visible;mso-wrap-style:square'> |
---|
1427 | <v:imagedata src="Merohedral%20twin%20refinement%20in%20GSAS_files/image011.png" |
---|
1428 | o:title=""/> |
---|
1429 | </v:shape><![endif]--><![if !vml]><img width=400 height=485 |
---|
1430 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image012.gif" v:shapes="Picture_x0020_42"><![endif]></span></p> |
---|
1431 | |
---|
1432 | <p class=MsoNormal>It specifies the expected geometry around each C-atom for |
---|
1433 | H-atom placement. As expected we want 3 H-atoms on the terminal CH<sub>3</sub> |
---|
1434 | groups on the <span class=SpellE>Cp</span>* ring and one for each C-atom for |
---|
1435 | the NC<sub>5</sub>H<sub>5</sub> molecule. Press <b style='mso-bidi-font-weight: |
---|
1436 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1437 | minor-latin;mso-hansi-theme-font:minor-latin'>Ok</span></b>; you will see the |
---|
1438 | H-atoms added in turn to the structure and they will be inserted immediately |
---|
1439 | after their respective C-atom. Their positions and thermal parameters are tied |
---|
1440 | to the C-atoms so that after refinement of the structure they can be shifted to |
---|
1441 | the <span class=SpellE>stereochemically</span> best positions. For the |
---|
1442 | refinement, double click the <b style='mso-bidi-font-weight:normal'><span |
---|
1443 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1444 | mso-hansi-theme-font:minor-latin'>Refine</span></b> column heading and select <b |
---|
1445 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1446 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b> |
---|
1447 | and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1448 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b> |
---|
1449 | from the popup; press <b style='mso-bidi-font-weight:normal'><span |
---|
1450 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1451 | mso-hansi-theme-font:minor-latin'>OK</span></b>. The Atom table will be redrawn |
---|
1452 | with XU in every entry under Refine. Now do <b style='mso-bidi-font-weight: |
---|
1453 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1454 | minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the |
---|
1455 | main GSASII data tree window; the <span class=SpellE>Rw</span> will drop to |
---|
1456 | ~1.92%. If you look at the <b style='mso-bidi-font-weight:normal'><span |
---|
1457 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1458 | mso-hansi-theme-font:minor-latin'>Data</span></b> tab the Twin element fractions |
---|
1459 | are much clearer.</p> |
---|
1460 | |
---|
1461 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1462 | id="Picture_x0020_43" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:336.75pt; |
---|
1463 | height:375pt;visibility:visible;mso-wrap-style:square'> |
---|
1464 | <v:imagedata src="Merohedral%20twin%20refinement%20in%20GSAS_files/image013.png" |
---|
1465 | o:title=""/> |
---|
1466 | </v:shape><![endif]--><![if !vml]><img width=449 height=500 |
---|
1467 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image014.gif" v:shapes="Picture_x0020_43"><![endif]></span><span |
---|
1468 | style='mso-spacerun:yes'> </span></p> |
---|
1469 | |
---|
1470 | <p class=MsoNormal>The identity Twin Law has virtually vanished along with the |
---|
1471 | 2-fold one leaving just the inverse and mirror Twin Laws.</p> |
---|
1472 | |
---|
1473 | <p class=MsoNormal>This means the structure is the inverse in space group P6<sub>5</sub> |
---|
1474 | but still Type 2 <span class=SpellE>merohedrally</span> twinned. </p> |
---|
1475 | |
---|
1476 | <p class=MsoNormal>To test this, we need to both change the space group and |
---|
1477 | invert the structure. First select the <b style='mso-bidi-font-weight:normal'><span |
---|
1478 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1479 | mso-hansi-theme-font:minor-latin'>General</span></b> tab and change the space |
---|
1480 | group to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1481 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>P 65</span></b>; |
---|
1482 | youll see the Operators popup (press <b style='mso-bidi-font-weight:normal'><span |
---|
1483 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1484 | mso-hansi-theme-font:minor-latin'>Ok</span></b>) and the General tab will be |
---|
1485 | redrawn. Next select the <b style='mso-bidi-font-weight:normal'><span |
---|
1486 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1487 | mso-hansi-theme-font:minor-latin'>Atoms</span></b> tab; do <b style='mso-bidi-font-weight: |
---|
1488 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1489 | minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Update H atoms</span></b> to |
---|
1490 | put them in their best positions. <span style='mso-spacerun:yes'> </span>Next |
---|
1491 | select all the atoms by double clicking the empty box in upper left corner of |
---|
1492 | the table; all atoms will be highlighted & plotted green. Do <b |
---|
1493 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1494 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Transform |
---|
1495 | atoms</span></b>; a popup will appear.</p> |
---|
1496 | |
---|
1497 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1498 | id="Picture_x0020_44" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:270pt; |
---|
1499 | height:263.25pt;visibility:visible;mso-wrap-style:square'> |
---|
1500 | <v:imagedata src="Merohedral%20twin%20refinement%20in%20GSAS_files/image015.png" |
---|
1501 | o:title=""/> |
---|
1502 | </v:shape><![endif]--><![if !vml]><img width=360 height=351 |
---|
1503 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image016.gif" v:shapes="Picture_x0020_44"><![endif]></span></p> |
---|
1504 | |
---|
1505 | <p class=MsoNormal>Check the <b style='mso-bidi-font-weight:normal'><span |
---|
1506 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1507 | mso-hansi-theme-font:minor-latin'>Choose inversion</span></b> box and |
---|
1508 | (important) set <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
1509 | "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
---|
1510 | minor-latin'>Choose unit cell</span></b> to <b style='mso-bidi-font-weight: |
---|
1511 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1512 | minor-latin;mso-hansi-theme-font:minor-latin'>1 1 1</span></b>; this will put |
---|
1513 | the inverted structure back inside the unit cell. Press <b style='mso-bidi-font-weight: |
---|
1514 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1515 | minor-latin;mso-hansi-theme-font:minor-latin'>Ok</span></b>; the table and plot |
---|
1516 | will both be redrawn. Now do <b style='mso-bidi-font-weight:normal'><span |
---|
1517 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; |
---|
1518 | mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the <span |
---|
1519 | class=SpellE>Rw</span> will drop back to where it was before and the <b |
---|
1520 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1521 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Data</span></b> |
---|
1522 | tab will show new Twin fractions.</p> |
---|
1523 | |
---|
1524 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
1525 | id="Picture_x0020_46" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:336.75pt; |
---|
1526 | height:375pt;visibility:visible;mso-wrap-style:square'> |
---|
1527 | <v:imagedata src="Merohedral%20twin%20refinement%20in%20GSAS_files/image017.png" |
---|
1528 | o:title=""/> |
---|
1529 | </v:shape><![endif]--><![if !vml]><img width=449 height=500 |
---|
1530 | src="Merohedral%20twin%20refinement%20in%20GSAS_files/image018.gif" v:shapes="Picture_x0020_46"><![endif]></span></p> |
---|
1531 | |
---|
1532 | <p class=MsoNormal>Now the identity Twin Law is ~2/3 and the 2-fold Twin Law is |
---|
1533 | the other ~1/3 while the other two are ~zero. You can delete them and repeat |
---|
1534 | the refinement; <span class=SpellE>Rw</span> ~1.7%. This completed the |
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1535 | merohedral twin exercises. You can save this project if desired.<o:p></o:p></p> |
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1536 | |
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1537 | <p class=MsoNormal><o:p> </o:p></p> |
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1538 | |
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1539 | </div> |
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1540 | |
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1541 | </body> |
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1542 | |
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1543 | </html> |
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