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| 303 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 6"/> |
|---|
| 304 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 305 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 6"/> |
|---|
| 306 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 307 | UnhideWhenUsed="false" Name="Medium List 1 Accent 6"/> |
|---|
| 308 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 309 | UnhideWhenUsed="false" Name="Medium List 2 Accent 6"/> |
|---|
| 310 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 311 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 6"/> |
|---|
| 312 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 313 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 6"/> |
|---|
| 314 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 315 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 6"/> |
|---|
| 316 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 317 | UnhideWhenUsed="false" Name="Dark List Accent 6"/> |
|---|
| 318 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 319 | UnhideWhenUsed="false" Name="Colorful Shading Accent 6"/> |
|---|
| 320 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 321 | UnhideWhenUsed="false" Name="Colorful List Accent 6"/> |
|---|
| 322 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 323 | UnhideWhenUsed="false" Name="Colorful Grid Accent 6"/> |
|---|
| 324 | <w:LsdException Locked="false" Priority="19" SemiHidden="false" |
|---|
| 325 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/> |
|---|
| 326 | <w:LsdException Locked="false" Priority="21" SemiHidden="false" |
|---|
| 327 | UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/> |
|---|
| 328 | <w:LsdException Locked="false" Priority="31" SemiHidden="false" |
|---|
| 329 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/> |
|---|
| 330 | <w:LsdException Locked="false" Priority="32" SemiHidden="false" |
|---|
| 331 | UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/> |
|---|
| 332 | <w:LsdException Locked="false" Priority="33" SemiHidden="false" |
|---|
| 333 | UnhideWhenUsed="false" QFormat="true" Name="Book Title"/> |
|---|
| 334 | <w:LsdException Locked="false" Priority="37" Name="Bibliography"/> |
|---|
| 335 | <w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/> |
|---|
| 336 | </w:LatentStyles> |
|---|
| 337 | </xml><![endif]--> |
|---|
| 338 | <style> |
|---|
| 339 | <!-- |
|---|
| 340 | /* Font Definitions */ |
|---|
| 341 | @font-face |
|---|
| 342 | {font-family:Cambria; |
|---|
| 343 | panose-1:2 4 5 3 5 4 6 3 2 4; |
|---|
| 344 | mso-font-charset:0; |
|---|
| 345 | mso-generic-font-family:roman; |
|---|
| 346 | mso-font-pitch:variable; |
|---|
| 347 | mso-font-signature:-536870145 1073743103 0 0 415 0;} |
|---|
| 348 | @font-face |
|---|
| 349 | {font-family:Calibri; |
|---|
| 350 | panose-1:2 15 5 2 2 2 4 3 2 4; |
|---|
| 351 | mso-font-charset:0; |
|---|
| 352 | mso-generic-font-family:swiss; |
|---|
| 353 | mso-font-pitch:variable; |
|---|
| 354 | mso-font-signature:-536870145 1073786111 1 0 415 0;} |
|---|
| 355 | @font-face |
|---|
| 356 | {font-family:Tahoma; |
|---|
| 357 | panose-1:2 11 6 4 3 5 4 4 2 4; |
|---|
| 358 | mso-font-charset:0; |
|---|
| 359 | mso-generic-font-family:swiss; |
|---|
| 360 | mso-font-pitch:variable; |
|---|
| 361 | mso-font-signature:-520081665 -1073717157 41 0 66047 0;} |
|---|
| 362 | /* Style Definitions */ |
|---|
| 363 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
|---|
| 364 | {mso-style-unhide:no; |
|---|
| 365 | mso-style-qformat:yes; |
|---|
| 366 | mso-style-parent:""; |
|---|
| 367 | margin:0in; |
|---|
| 368 | margin-bottom:.0001pt; |
|---|
| 369 | mso-pagination:widow-orphan; |
|---|
| 370 | font-size:12.0pt; |
|---|
| 371 | font-family:"Times New Roman","serif"; |
|---|
| 372 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 373 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 374 | h1 |
|---|
| 375 | {mso-style-priority:9; |
|---|
| 376 | mso-style-unhide:no; |
|---|
| 377 | mso-style-qformat:yes; |
|---|
| 378 | mso-style-link:"Heading 1 Char"; |
|---|
| 379 | mso-margin-top-alt:auto; |
|---|
| 380 | margin-right:0in; |
|---|
| 381 | mso-margin-bottom-alt:auto; |
|---|
| 382 | margin-left:0in; |
|---|
| 383 | mso-pagination:widow-orphan; |
|---|
| 384 | mso-outline-level:1; |
|---|
| 385 | font-size:24.0pt; |
|---|
| 386 | font-family:"Times New Roman","serif"; |
|---|
| 387 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 388 | mso-fareast-theme-font:minor-fareast; |
|---|
| 389 | font-weight:bold;} |
|---|
| 390 | h2 |
|---|
| 391 | {mso-style-priority:9; |
|---|
| 392 | mso-style-unhide:no; |
|---|
| 393 | mso-style-qformat:yes; |
|---|
| 394 | mso-style-link:"Heading 2 Char"; |
|---|
| 395 | mso-margin-top-alt:auto; |
|---|
| 396 | margin-right:0in; |
|---|
| 397 | mso-margin-bottom-alt:auto; |
|---|
| 398 | margin-left:0in; |
|---|
| 399 | mso-pagination:widow-orphan; |
|---|
| 400 | mso-outline-level:2; |
|---|
| 401 | font-size:18.0pt; |
|---|
| 402 | font-family:"Times New Roman","serif"; |
|---|
| 403 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 404 | mso-fareast-theme-font:minor-fareast; |
|---|
| 405 | font-weight:bold;} |
|---|
| 406 | h3 |
|---|
| 407 | {mso-style-priority:9; |
|---|
| 408 | mso-style-unhide:no; |
|---|
| 409 | mso-style-qformat:yes; |
|---|
| 410 | mso-style-link:"Heading 3 Char"; |
|---|
| 411 | mso-margin-top-alt:auto; |
|---|
| 412 | margin-right:0in; |
|---|
| 413 | mso-margin-bottom-alt:auto; |
|---|
| 414 | margin-left:0in; |
|---|
| 415 | mso-pagination:widow-orphan; |
|---|
| 416 | mso-outline-level:3; |
|---|
| 417 | font-size:13.5pt; |
|---|
| 418 | font-family:"Times New Roman","serif"; |
|---|
| 419 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 420 | mso-fareast-theme-font:minor-fareast; |
|---|
| 421 | font-weight:bold;} |
|---|
| 422 | h4 |
|---|
| 423 | {mso-style-priority:9; |
|---|
| 424 | mso-style-unhide:no; |
|---|
| 425 | mso-style-qformat:yes; |
|---|
| 426 | mso-style-link:"Heading 4 Char"; |
|---|
| 427 | margin-top:10.0pt; |
|---|
| 428 | margin-right:0in; |
|---|
| 429 | margin-bottom:0in; |
|---|
| 430 | margin-left:0in; |
|---|
| 431 | margin-bottom:.0001pt; |
|---|
| 432 | mso-pagination:widow-orphan; |
|---|
| 433 | page-break-after:avoid; |
|---|
| 434 | mso-outline-level:4; |
|---|
| 435 | font-size:13.0pt; |
|---|
| 436 | font-family:"Cambria","serif"; |
|---|
| 437 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 438 | mso-fareast-theme-font:minor-fareast; |
|---|
| 439 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 440 | color:#4F81BD; |
|---|
| 441 | font-weight:bold; |
|---|
| 442 | font-style:italic;} |
|---|
| 443 | h5 |
|---|
| 444 | {mso-style-priority:9; |
|---|
| 445 | mso-style-unhide:no; |
|---|
| 446 | mso-style-qformat:yes; |
|---|
| 447 | mso-style-link:"Heading 5 Char"; |
|---|
| 448 | mso-margin-top-alt:auto; |
|---|
| 449 | margin-right:0in; |
|---|
| 450 | mso-margin-bottom-alt:auto; |
|---|
| 451 | margin-left:0in; |
|---|
| 452 | mso-pagination:widow-orphan; |
|---|
| 453 | mso-outline-level:5; |
|---|
| 454 | font-size:12.0pt; |
|---|
| 455 | font-family:"Times New Roman","serif"; |
|---|
| 456 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 457 | mso-fareast-theme-font:minor-fareast; |
|---|
| 458 | color:#4F4FFF; |
|---|
| 459 | font-weight:bold;} |
|---|
| 460 | p.MsoTitle, li.MsoTitle, div.MsoTitle |
|---|
| 461 | {mso-style-noshow:yes; |
|---|
| 462 | mso-style-priority:10; |
|---|
| 463 | mso-style-unhide:no; |
|---|
| 464 | mso-style-qformat:yes; |
|---|
| 465 | mso-style-link:"Title Char"; |
|---|
| 466 | margin-top:0in; |
|---|
| 467 | margin-right:0in; |
|---|
| 468 | margin-bottom:15.0pt; |
|---|
| 469 | margin-left:0in; |
|---|
| 470 | mso-pagination:widow-orphan; |
|---|
| 471 | font-size:26.0pt; |
|---|
| 472 | font-family:"Cambria","serif"; |
|---|
| 473 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 474 | mso-fareast-theme-font:minor-fareast; |
|---|
| 475 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 476 | color:#17365D; |
|---|
| 477 | letter-spacing:.25pt;} |
|---|
| 478 | a:link, span.MsoHyperlink |
|---|
| 479 | {mso-style-noshow:yes; |
|---|
| 480 | mso-style-priority:99; |
|---|
| 481 | color:blue; |
|---|
| 482 | text-decoration:underline; |
|---|
| 483 | text-underline:single;} |
|---|
| 484 | a:visited, span.MsoHyperlinkFollowed |
|---|
| 485 | {mso-style-noshow:yes; |
|---|
| 486 | mso-style-priority:99; |
|---|
| 487 | color:purple; |
|---|
| 488 | text-decoration:underline; |
|---|
| 489 | text-underline:single;} |
|---|
| 490 | p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap |
|---|
| 491 | {mso-style-noshow:yes; |
|---|
| 492 | mso-style-priority:99; |
|---|
| 493 | mso-style-link:"Document Map Char"; |
|---|
| 494 | margin:0in; |
|---|
| 495 | margin-bottom:.0001pt; |
|---|
| 496 | mso-pagination:widow-orphan; |
|---|
| 497 | font-size:8.0pt; |
|---|
| 498 | font-family:"Tahoma","sans-serif"; |
|---|
| 499 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 500 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 501 | p |
|---|
| 502 | {mso-style-noshow:yes; |
|---|
| 503 | mso-style-priority:99; |
|---|
| 504 | mso-margin-top-alt:auto; |
|---|
| 505 | margin-right:0in; |
|---|
| 506 | mso-margin-bottom-alt:auto; |
|---|
| 507 | margin-left:0in; |
|---|
| 508 | mso-pagination:widow-orphan; |
|---|
| 509 | font-size:12.0pt; |
|---|
| 510 | font-family:"Times New Roman","serif"; |
|---|
| 511 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 512 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 513 | pre |
|---|
| 514 | {mso-style-noshow:yes; |
|---|
| 515 | mso-style-priority:99; |
|---|
| 516 | mso-style-link:"HTML Preformatted Char"; |
|---|
| 517 | margin:0in; |
|---|
| 518 | margin-bottom:.0001pt; |
|---|
| 519 | mso-pagination:widow-orphan; |
|---|
| 520 | tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt; |
|---|
| 521 | font-size:10.0pt; |
|---|
| 522 | font-family:"Courier New"; |
|---|
| 523 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 524 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 525 | p.MsoAcetate, li.MsoAcetate, div.MsoAcetate |
|---|
| 526 | {mso-style-noshow:yes; |
|---|
| 527 | mso-style-priority:99; |
|---|
| 528 | mso-style-link:"Balloon Text Char"; |
|---|
| 529 | margin:0in; |
|---|
| 530 | margin-bottom:.0001pt; |
|---|
| 531 | mso-pagination:widow-orphan; |
|---|
| 532 | font-size:8.0pt; |
|---|
| 533 | font-family:"Tahoma","sans-serif"; |
|---|
| 534 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 535 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 536 | span.MsoPlaceholderText |
|---|
| 537 | {mso-style-noshow:yes; |
|---|
| 538 | mso-style-priority:99; |
|---|
| 539 | mso-style-unhide:no; |
|---|
| 540 | color:gray;} |
|---|
| 541 | p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing |
|---|
| 542 | {mso-style-noshow:yes; |
|---|
| 543 | mso-style-priority:1; |
|---|
| 544 | mso-style-unhide:no; |
|---|
| 545 | mso-style-qformat:yes; |
|---|
| 546 | margin:0in; |
|---|
| 547 | margin-bottom:.0001pt; |
|---|
| 548 | mso-pagination:widow-orphan; |
|---|
| 549 | font-size:12.0pt; |
|---|
| 550 | font-family:"Times New Roman","serif"; |
|---|
| 551 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 552 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 553 | p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph |
|---|
| 554 | {mso-style-noshow:yes; |
|---|
| 555 | mso-style-priority:34; |
|---|
| 556 | mso-style-unhide:no; |
|---|
| 557 | mso-style-qformat:yes; |
|---|
| 558 | margin-top:0in; |
|---|
| 559 | margin-right:0in; |
|---|
| 560 | margin-bottom:0in; |
|---|
| 561 | margin-left:.5in; |
|---|
| 562 | margin-bottom:.0001pt; |
|---|
| 563 | mso-pagination:widow-orphan; |
|---|
| 564 | font-size:12.0pt; |
|---|
| 565 | font-family:"Times New Roman","serif"; |
|---|
| 566 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 567 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 568 | span.MsoIntenseReference |
|---|
| 569 | {mso-style-priority:32; |
|---|
| 570 | mso-style-unhide:no; |
|---|
| 571 | mso-style-qformat:yes; |
|---|
| 572 | font-variant:small-caps; |
|---|
| 573 | color:#C0504D; |
|---|
| 574 | letter-spacing:.25pt; |
|---|
| 575 | font-weight:bold; |
|---|
| 576 | text-decoration:underline; |
|---|
| 577 | text-underline:single;} |
|---|
| 578 | span.Heading1Char |
|---|
| 579 | {mso-style-name:"Heading 1 Char"; |
|---|
| 580 | mso-style-priority:9; |
|---|
| 581 | mso-style-unhide:no; |
|---|
| 582 | mso-style-locked:yes; |
|---|
| 583 | mso-style-link:"Heading 1"; |
|---|
| 584 | font-family:"Times New Roman","serif"; |
|---|
| 585 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 586 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 587 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 588 | font-weight:bold;} |
|---|
| 589 | span.Heading2Char |
|---|
| 590 | {mso-style-name:"Heading 2 Char"; |
|---|
| 591 | mso-style-noshow:yes; |
|---|
| 592 | mso-style-priority:9; |
|---|
| 593 | mso-style-unhide:no; |
|---|
| 594 | mso-style-locked:yes; |
|---|
| 595 | mso-style-link:"Heading 2"; |
|---|
| 596 | font-family:"Times New Roman","serif"; |
|---|
| 597 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 598 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 599 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 600 | font-weight:bold;} |
|---|
| 601 | span.Heading3Char |
|---|
| 602 | {mso-style-name:"Heading 3 Char"; |
|---|
| 603 | mso-style-noshow:yes; |
|---|
| 604 | mso-style-priority:9; |
|---|
| 605 | mso-style-unhide:no; |
|---|
| 606 | mso-style-locked:yes; |
|---|
| 607 | mso-style-link:"Heading 3"; |
|---|
| 608 | font-family:"Times New Roman","serif"; |
|---|
| 609 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 610 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 611 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 612 | font-weight:bold;} |
|---|
| 613 | span.Heading4Char |
|---|
| 614 | {mso-style-name:"Heading 4 Char"; |
|---|
| 615 | mso-style-noshow:yes; |
|---|
| 616 | mso-style-priority:9; |
|---|
| 617 | mso-style-unhide:no; |
|---|
| 618 | mso-style-locked:yes; |
|---|
| 619 | mso-style-link:"Heading 4"; |
|---|
| 620 | font-family:"Cambria","serif"; |
|---|
| 621 | mso-ascii-font-family:Cambria; |
|---|
| 622 | mso-hansi-font-family:Cambria; |
|---|
| 623 | color:#4F81BD; |
|---|
| 624 | font-weight:bold; |
|---|
| 625 | font-style:italic;} |
|---|
| 626 | span.Heading5Char |
|---|
| 627 | {mso-style-name:"Heading 5 Char"; |
|---|
| 628 | mso-style-noshow:yes; |
|---|
| 629 | mso-style-priority:9; |
|---|
| 630 | mso-style-unhide:no; |
|---|
| 631 | mso-style-locked:yes; |
|---|
| 632 | mso-style-link:"Heading 5"; |
|---|
| 633 | font-family:"Times New Roman","serif"; |
|---|
| 634 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 635 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 636 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 637 | color:#4F4FFF; |
|---|
| 638 | font-weight:bold;} |
|---|
| 639 | span.HTMLPreformattedChar |
|---|
| 640 | {mso-style-name:"HTML Preformatted Char"; |
|---|
| 641 | mso-style-noshow:yes; |
|---|
| 642 | mso-style-priority:99; |
|---|
| 643 | mso-style-unhide:no; |
|---|
| 644 | mso-style-locked:yes; |
|---|
| 645 | mso-style-link:"HTML Preformatted"; |
|---|
| 646 | font-family:"Courier New"; |
|---|
| 647 | mso-ascii-font-family:"Courier New"; |
|---|
| 648 | mso-hansi-font-family:"Courier New"; |
|---|
| 649 | mso-bidi-font-family:"Courier New";} |
|---|
| 650 | span.TitleChar |
|---|
| 651 | {mso-style-name:"Title Char"; |
|---|
| 652 | mso-style-priority:10; |
|---|
| 653 | mso-style-unhide:no; |
|---|
| 654 | mso-style-locked:yes; |
|---|
| 655 | mso-style-link:Title; |
|---|
| 656 | font-family:"Cambria","serif"; |
|---|
| 657 | mso-ascii-font-family:Cambria; |
|---|
| 658 | mso-hansi-font-family:Cambria; |
|---|
| 659 | color:#17365D; |
|---|
| 660 | letter-spacing:.25pt;} |
|---|
| 661 | span.DocumentMapChar |
|---|
| 662 | {mso-style-name:"Document Map Char"; |
|---|
| 663 | mso-style-noshow:yes; |
|---|
| 664 | mso-style-priority:99; |
|---|
| 665 | mso-style-unhide:no; |
|---|
| 666 | mso-style-locked:yes; |
|---|
| 667 | mso-style-link:"Document Map"; |
|---|
| 668 | font-family:"Tahoma","sans-serif"; |
|---|
| 669 | mso-ascii-font-family:Tahoma; |
|---|
| 670 | mso-hansi-font-family:Tahoma; |
|---|
| 671 | mso-bidi-font-family:Tahoma;} |
|---|
| 672 | span.BalloonTextChar |
|---|
| 673 | {mso-style-name:"Balloon Text Char"; |
|---|
| 674 | mso-style-noshow:yes; |
|---|
| 675 | mso-style-priority:99; |
|---|
| 676 | mso-style-unhide:no; |
|---|
| 677 | mso-style-locked:yes; |
|---|
| 678 | mso-style-link:"Balloon Text"; |
|---|
| 679 | font-family:"Tahoma","sans-serif"; |
|---|
| 680 | mso-ascii-font-family:Tahoma; |
|---|
| 681 | mso-hansi-font-family:Tahoma; |
|---|
| 682 | mso-bidi-font-family:Tahoma;} |
|---|
| 683 | p.msotitlecxspfirst, li.msotitlecxspfirst, div.msotitlecxspfirst |
|---|
| 684 | {mso-style-name:msotitlecxspfirst; |
|---|
| 685 | mso-style-noshow:yes; |
|---|
| 686 | mso-style-priority:99; |
|---|
| 687 | mso-style-unhide:no; |
|---|
| 688 | margin:0in; |
|---|
| 689 | margin-bottom:.0001pt; |
|---|
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| 918 | ul |
|---|
| 919 | {margin-bottom:0in;} |
|---|
| 920 | --> |
|---|
| 921 | </style> |
|---|
| 922 | <!--[if gte mso 10]> |
|---|
| 923 | <style> |
|---|
| 924 | /* Style Definitions */ |
|---|
| 925 | table.MsoNormalTable |
|---|
| 926 | {mso-style-name:"Table Normal"; |
|---|
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|---|
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|---|
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|---|
| 938 | </style> |
|---|
| 939 | <![endif]--><!--[if gte mso 9]><xml> |
|---|
| 940 | <o:shapedefaults v:ext="edit" spidmax="1026"/> |
|---|
| 941 | </xml><![endif]--><!--[if gte mso 9]><xml> |
|---|
| 942 | <o:shapelayout v:ext="edit"> |
|---|
| 943 | <o:idmap v:ext="edit" data="1"/> |
|---|
| 944 | </o:shapelayout></xml><![endif]--> |
|---|
| 945 | </head> |
|---|
| 946 | |
|---|
| 947 | <body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'> |
|---|
| 948 | |
|---|
| 949 | <div class=WordSection1> |
|---|
| 950 | |
|---|
| 951 | <h1><span style='mso-fareast-font-family:"Times New Roman"'>MC/SA in GSAS-II<o:p></o:p></span></h1> |
|---|
| 952 | |
|---|
| 953 | <h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction: <o:p></o:p></span></h2> |
|---|
| 954 | |
|---|
| 955 | <p class=MsoNormal>In these exercises you will use GSAS-II to solve the |
|---|
| 956 | structures of 3-aminoquinoline and α-d-lactose monohydrate from powder |
|---|
| 957 | diffraction data via Monte Carlo/Simulated Annealing (MC/SA). The data sets were |
|---|
| 958 | kindly provided by Peter Stephens (SUNY <span class=SpellE>StonyBrook</span>) |
|---|
| 959 | and were originally collected on NSLS beam line X17b. The MC/SA technique is |
|---|
| 960 | needed in these cases because as you will see the data does not extend very far |
|---|
| 961 | in 2Θ so one cannot use charge flipping to solve them. The steps for each |
|---|
| 962 | begin with peak selection and fitting, then indexing to identify the lattice |
|---|
| 963 | parameters. A Pawley refinement is used to obtain a set of structure factors |
|---|
| 964 | needed for the MC/SA runs. We will use previously developed models for the two |
|---|
| 965 | molecules; I used the freeware program Avogadro (<a |
|---|
| 966 | href="http://avogadro.cc/wiki/Main_Page">http://avogadro.cc/wiki/Main_Page</a>) |
|---|
| 967 | to create them.</p> |
|---|
| 968 | |
|---|
| 969 | <p class=MsoNormal>If you have not done so already, <a |
|---|
| 970 | href="Starting%20GSAS.htm">start GSAS-II</a>.</p> |
|---|
| 971 | |
|---|
| 972 | <h2><span class=GramE>Step 1.</span> Import powder data for 3-aminoquinoline</h2> |
|---|
| 973 | |
|---|
| 974 | <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span |
|---|
| 975 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 976 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use |
|---|
| 977 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 978 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 979 | Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder |
|---|
| 980 | data file</span></b> menu item to read the data file into the current GSAS-II |
|---|
| 981 | project. Change the file directory to <b style='mso-bidi-font-weight:normal'><span |
|---|
| 982 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 983 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 984 | minor-latin'>Exercises/MCSA</span></b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 985 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 986 | Calibri;mso-bidi-theme-font:minor-latin'> to find the file; you may need to |
|---|
| 987 | change the file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> |
|---|
| 988 | to find the desired file.</span></p> |
|---|
| 989 | |
|---|
| 990 | <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span |
|---|
| 991 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 992 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 993 | the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 994 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 995 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 996 | minor-latin'>Quinoli.gda</span></b></span><span style='font-family:"Calibri","sans-serif"; |
|---|
| 997 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 998 | Calibri;mso-bidi-theme-font:minor-latin'> data</span> file in the first dialog |
|---|
| 999 | and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1000 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1001 | Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a |
|---|
| 1002 | Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1003 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1004 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1005 | minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1006 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1007 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1008 | minor-latin'> this the file you want?</span></b> Press <span class=GramE><b |
|---|
| 1009 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1010 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1011 | Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to |
|---|
| 1012 | proceed.</p> |
|---|
| 1013 | |
|---|
| 1014 | <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span |
|---|
| 1015 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1016 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 1017 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1018 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1019 | Calibri;mso-bidi-theme-font:minor-latin'>BNL-<span class=SpellE>I.instprm</span></span></b> |
|---|
| 1020 | instrument parameter file in the second dialog and press <b style='mso-bidi-font-weight: |
|---|
| 1021 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1022 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1023 | mso-bidi-theme-font:minor-latin'>Open</span></b>. Youll have to change the |
|---|
| 1024 | file type to <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1025 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1026 | minor-latin'>*.<span class=SpellE>instprm</span></span></b> (GSAS-II instrument |
|---|
| 1027 | parameter file). The powder pattern will immediately appear.</p> |
|---|
| 1028 | |
|---|
| 1029 | <p class=MsoListParagraph><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype |
|---|
| 1030 | id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t" |
|---|
| 1031 | path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f"> |
|---|
| 1032 | <v:stroke joinstyle="miter"/> |
|---|
| 1033 | <v:formulas> |
|---|
| 1034 | <v:f eqn="if lineDrawn pixelLineWidth 0"/> |
|---|
| 1035 | <v:f eqn="sum @0 1 0"/> |
|---|
| 1036 | <v:f eqn="sum 0 0 @1"/> |
|---|
| 1037 | <v:f eqn="prod @2 1 2"/> |
|---|
| 1038 | <v:f eqn="prod @3 21600 pixelWidth"/> |
|---|
| 1039 | <v:f eqn="prod @3 21600 pixelHeight"/> |
|---|
| 1040 | <v:f eqn="sum @0 0 1"/> |
|---|
| 1041 | <v:f eqn="prod @6 1 2"/> |
|---|
| 1042 | <v:f eqn="prod @7 21600 pixelWidth"/> |
|---|
| 1043 | <v:f eqn="sum @8 21600 0"/> |
|---|
| 1044 | <v:f eqn="prod @7 21600 pixelHeight"/> |
|---|
| 1045 | <v:f eqn="sum @10 21600 0"/> |
|---|
| 1046 | </v:formulas> |
|---|
| 1047 | <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> |
|---|
| 1048 | <o:lock v:ext="edit" aspectratio="t"/> |
|---|
| 1049 | </v:shapetype><v:shape id="_x0000_i1051" type="#_x0000_t75" style='width:525pt; |
|---|
| 1050 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1051 | <v:imagedata src="MCSA%20in%20GSAS_files/image001.png" o:title=""/> |
|---|
| 1052 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1053 | src="MCSA%20in%20GSAS_files/image002.gif" v:shapes="_x0000_i1051"><![endif]></span></p> |
|---|
| 1054 | |
|---|
| 1055 | <p class=MsoListParagraph><o:p> </o:p></p> |
|---|
| 1056 | |
|---|
| 1057 | <p class=MsoListParagraph>Notice that the pattern extends only to a minimum |
|---|
| 1058 | d-spacing of ~1.81Å; this is not far enough to use charge flipping which needs |
|---|
| 1059 | 1Å or better. </p> |
|---|
| 1060 | |
|---|
| 1061 | <h2><span class=GramE>Step 2.</span> Peak picking & fitting</h2> |
|---|
| 1062 | |
|---|
| 1063 | <p class=MsoNormal>Next you need to select limits so that ~20 peaks are |
|---|
| 1064 | selected for indexing; go to <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1065 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1066 | mso-hansi-theme-font:minor-latin'>Limits</span></b> and choose <b |
|---|
| 1067 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1068 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>9-25</span></b>° |
|---|
| 1069 | 2Θ. Next go to <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1070 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1071 | mso-hansi-theme-font:minor-latin'>Peak List</span></b> and pick all the peaks |
|---|
| 1072 | you can see between the limits. This is most easily done by hand as the <b |
|---|
| 1073 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1074 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Auto search</span></b> |
|---|
| 1075 | routine gives a lot of spurious peaks for this rather noisy and weak data; I |
|---|
| 1076 | picked 21 peaks, skipping a few very weak ones. Then use <b style='mso-bidi-font-weight: |
|---|
| 1077 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1078 | minor-latin;mso-hansi-theme-font:minor-latin'>Peak fitting/LSQ <span |
|---|
| 1079 | class=SpellE>PeakFit</span> </span></b>to fit them. You will need to vary at |
|---|
| 1080 | least <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1081 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b> |
|---|
| 1082 | & <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1083 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b> |
|---|
| 1084 | in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1085 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument |
|---|
| 1086 | Parameters</span></b> along with <span class=SpellE><b style='mso-bidi-font-weight: |
|---|
| 1087 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1088 | minor-latin;mso-hansi-theme-font:minor-latin'>pos</span></b></span> & <span |
|---|
| 1089 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1090 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1091 | minor-latin'>int</span></b></span> in the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1092 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1093 | mso-hansi-theme-font:minor-latin'>Peak List</span></b> to get a reasonable fit |
|---|
| 1094 | suitable for indexing.</p> |
|---|
| 1095 | |
|---|
| 1096 | <h2><span class=GramE>Step 3.</span> Indexing</h2> |
|---|
| 1097 | |
|---|
| 1098 | <p class=MsoNormal>Next go to <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1099 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1100 | mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> and do <b |
|---|
| 1101 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1102 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Load/Reload</span></b> |
|---|
| 1103 | to set up the peaks for indexing. Then go to <b style='mso-bidi-font-weight: |
|---|
| 1104 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1105 | minor-latin;mso-hansi-theme-font:minor-latin'>Unit Cells List</span></b> for |
|---|
| 1106 | indexing. The most likely <span class=SpellE>Bravais</span> lattice for these |
|---|
| 1107 | small organic molecules is either Orthorhombic-P or Monoclinic-P; you can try |
|---|
| 1108 | both and see what comes out (Hint: its <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1109 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1110 | mso-hansi-theme-font:minor-latin'>Orthorhombic-P</span></b>). The correct unit |
|---|
| 1111 | cell should almost immediately appear with an M20 ~330 with a=7.748, b=7.651, |
|---|
| 1112 | c=12.736, <span class=SpellE>Vol</span>=755.01. Do <b style='mso-bidi-font-weight: |
|---|
| 1113 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1114 | minor-latin;mso-hansi-theme-font:minor-latin'>Cell Index/Refine/Copy Cell</span></b>; |
|---|
| 1115 | you can then try various space groups. Press the <b style='mso-bidi-font-weight: |
|---|
| 1116 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1117 | minor-latin;mso-hansi-theme-font:minor-latin'>Show HKL positions</span></b> to |
|---|
| 1118 | see the lines with extinctions (Hint: its <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1119 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1120 | mso-hansi-theme-font:minor-latin'>P 2<sub>1</sub> 2<sub>1</sub> 2<sub>1</sub></span></b>). |
|---|
| 1121 | You can then do <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1122 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1123 | minor-latin'>Cell Index/Refine/Refine Cell</span></b> to improve the lattice |
|---|
| 1124 | parameters with M20 ~380. Finally do <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1125 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1126 | mso-hansi-theme-font:minor-latin'>Cell Index/Refine/Make new phase</span></b> |
|---|
| 1127 | to create the phase; I named it <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1128 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1129 | mso-hansi-theme-font:minor-latin'>3-aminoquinoline</span></b>.</p> |
|---|
| 1130 | |
|---|
| 1131 | <h2><span class=GramE>Step 4.</span> Setup for Pawley refinement</h2> |
|---|
| 1132 | |
|---|
| 1133 | <p class=MsoNormal>There are a number of steps that must be done in preparation |
|---|
| 1134 | for a Pawley refinement after having completed the unit cell indexing and new |
|---|
| 1135 | phase creation. These cover two things: one is to prepare the powder pattern |
|---|
| 1136 | (reset limits, etc.) and the other is to prepare the phase for the refinement.</p> |
|---|
| 1137 | |
|---|
| 1138 | <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span |
|---|
| 1139 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 1140 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 1141 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1142 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b> |
|---|
| 1143 | in the GSAS-II data tree for the PWDR data set and expand the plot so that the |
|---|
| 1144 | region at the end of the data is readily seen. This is ~37deg 2<span |
|---|
| 1145 | style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-hansi-font-family: |
|---|
| 1146 | "Times New Roman";mso-char-type:symbol;mso-symbol-font-family:Symbol'><span |
|---|
| 1147 | style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span>; |
|---|
| 1148 | there is a zero point at the end that needs to be excluded. Use the right mouse |
|---|
| 1149 | button and pick a point just inside the end avoiding the zero. Make a note of |
|---|
| 1150 | the exact d-spacing (for me 1.8133) using the mouse cursor on the plot.</p> |
|---|
| 1151 | |
|---|
| 1152 | <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span |
|---|
| 1153 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1154 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 1155 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1156 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument |
|---|
| 1157 | Parameters</span></b> and uncheck all <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1158 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1159 | mso-hansi-theme-font:minor-latin'>Refine</span></b> flags and do <b |
|---|
| 1160 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1161 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Reset |
|---|
| 1162 | profile</span></b> to recover the default values. The peak fitting done earlier |
|---|
| 1163 | is over a more limited range of 2<span style='font-family:Symbol;mso-ascii-font-family: |
|---|
| 1164 | "Times New Roman";mso-hansi-font-family:"Times New Roman";mso-char-type:symbol; |
|---|
| 1165 | mso-symbol-font-family:Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family: |
|---|
| 1166 | Symbol'>Q</span></span> giving values that will not extrapolate well over the |
|---|
| 1167 | wider range to be used in the Pawley refinement. We may refine them again |
|---|
| 1168 | later.</p> |
|---|
| 1169 | |
|---|
| 1170 | <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span |
|---|
| 1171 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1172 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 1173 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1174 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample |
|---|
| 1175 | Parameters</span></b> and uncheck refinement of <b style='mso-bidi-font-weight: |
|---|
| 1176 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1177 | minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.</p> |
|---|
| 1178 | |
|---|
| 1179 | <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span |
|---|
| 1180 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
|---|
| 1181 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go |
|---|
| 1182 | to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1183 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/3-aminoquinoline</span></b> |
|---|
| 1184 | to find the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1185 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1186 | minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight: |
|---|
| 1187 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1188 | minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b> |
|---|
| 1189 | box and enter the d-spacing (1.8133) into the <b style='mso-bidi-font-weight: |
|---|
| 1190 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1191 | minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b> |
|---|
| 1192 | box.</p> |
|---|
| 1193 | |
|---|
| 1194 | <p class=MsoNormal>When done the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1195 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1196 | mso-hansi-theme-font:minor-latin'>General</span></b> tab should look like</p> |
|---|
| 1197 | |
|---|
| 1198 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1199 | id="Picture_x0020_2" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:465.75pt; |
|---|
| 1200 | height:375pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1201 | <v:imagedata src="MCSA%20in%20GSAS_files/image003.png" o:title=""/> |
|---|
| 1202 | </v:shape><![endif]--><![if !vml]><img border=0 width=621 height=500 |
|---|
| 1203 | src="MCSA%20in%20GSAS_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span></p> |
|---|
| 1204 | |
|---|
| 1205 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1206 | |
|---|
| 1207 | <p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1208 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1209 | mso-hansi-theme-font:minor-latin'>Data</span></b> tab; it will be empty except |
|---|
| 1210 | for a single line of text. Do <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1211 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1212 | mso-hansi-theme-font:minor-latin'>Edit/Add powder histograms</span></b>; a |
|---|
| 1213 | dialog box will appear</p> |
|---|
| 1214 | |
|---|
| 1215 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1216 | id="Picture_x0020_3" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:259.5pt; |
|---|
| 1217 | height:252pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1218 | <v:imagedata src="MCSA%20in%20GSAS_files/image005.png" o:title=""/> |
|---|
| 1219 | </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336 |
|---|
| 1220 | src="MCSA%20in%20GSAS_files/image006.gif" v:shapes="Picture_x0020_3"><![endif]></span></p> |
|---|
| 1221 | |
|---|
| 1222 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1223 | |
|---|
| 1224 | <p class=MsoNormal>Select either choice; the desired data set will be added to |
|---|
| 1225 | this phase for analysis. The data tab now shows the new data set; check the <b |
|---|
| 1226 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1227 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show</span></b> |
|---|
| 1228 | button to see the full information</p> |
|---|
| 1229 | |
|---|
| 1230 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1231 | id="Picture_x0020_28" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:359.25pt; |
|---|
| 1232 | height:375pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1233 | <v:imagedata src="MCSA%20in%20GSAS_files/image007.png" o:title=""/> |
|---|
| 1234 | </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=500 |
|---|
| 1235 | src="MCSA%20in%20GSAS_files/image008.gif" v:shapes="Picture_x0020_28"><![endif]></span></p> |
|---|
| 1236 | |
|---|
| 1237 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1238 | |
|---|
| 1239 | <p class=MsoNormal>This is the location for all the phase dependent parameters |
|---|
| 1240 | for this histogram. Notice that it includes phase fraction, size & <span |
|---|
| 1241 | class=SpellE>mustrain</span> as well as preferred orientation, elastic strain |
|---|
| 1242 | and extinction corrections. The <span class=SpellE>Babinet</span> correction is |
|---|
| 1243 | intended for protein work where a significant region of the structure is |
|---|
| 1244 | disordered solvent. There are buttons for plotting size and <span class=SpellE>mustrain</span> |
|---|
| 1245 | surfaces and preferred orientation correction curves.</p> |
|---|
| 1246 | |
|---|
| 1247 | <p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1248 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1249 | mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> tab; it will be |
|---|
| 1250 | empty except for column headings. <span class=GramE>Do</span> <b |
|---|
| 1251 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1252 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Pawley |
|---|
| 1253 | create</span></b>; this makes the reflection set over the range covered by |
|---|
| 1254 | setting <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1255 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span |
|---|
| 1256 | class=SpellE>dmin</span></span></b>. The table should list reflections 0-91. |
|---|
| 1257 | Select and check the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1258 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1259 | mso-hansi-theme-font:minor-latin'>refine</span></b> column using the same |
|---|
| 1260 | technique you used for the peak list. </p> |
|---|
| 1261 | |
|---|
| 1262 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1263 | id="Picture_x0020_5" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:337.5pt; |
|---|
| 1264 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1265 | <v:imagedata src="MCSA%20in%20GSAS_files/image009.png" o:title=""/> |
|---|
| 1266 | </v:shape><![endif]--><![if !vml]><img border=0 width=450 height=300 |
|---|
| 1267 | src="MCSA%20in%20GSAS_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p> |
|---|
| 1268 | |
|---|
| 1269 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1270 | |
|---|
| 1271 | <p class=MsoNormal>This completes the Pawley refinement setup; be careful that |
|---|
| 1272 | you didnt skip a step as it might not work correctly if you did.</p> |
|---|
| 1273 | |
|---|
| 1274 | <h2><span class=GramE>Step 5.</span> Pawley refinement</h2> |
|---|
| 1275 | |
|---|
| 1276 | <p class=MsoNormal>To start the refinement, do <b style='mso-bidi-font-weight: |
|---|
| 1277 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1278 | minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> on |
|---|
| 1279 | the main GSAS-II data tree window. Before it begins a backup of the project |
|---|
| 1280 | file is made; the name will be <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1281 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1282 | mso-hansi-theme-font:minor-latin'>aminoquinoline.bck0.gpx</span></b>. It can be |
|---|
| 1283 | used to recover from a bad refinement. A progress dialog box will appear |
|---|
| 1284 | showing the residual as the refinement proceeds. My refinement completed with <span |
|---|
| 1285 | class=SpellE>Rwp</span> ~12.9%; a dialog box appears asking if you wish to load |
|---|
| 1286 | the result. Press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1287 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1288 | mso-hansi-theme-font:minor-latin'>OK</span></b>. To see the plot select the |
|---|
| 1289 | PWDR line in the GSAS-II data tree (Ive adjusted the width and height).</p> |
|---|
| 1290 | |
|---|
| 1291 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1292 | id="Picture_x0020_6" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:525pt; |
|---|
| 1293 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1294 | <v:imagedata src="MCSA%20in%20GSAS_files/image011.png" o:title=""/> |
|---|
| 1295 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1296 | src="MCSA%20in%20GSAS_files/image012.gif" v:shapes="Picture_x0020_6"><![endif]></span></p> |
|---|
| 1297 | |
|---|
| 1298 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1299 | |
|---|
| 1300 | <p class=MsoNormal>Ive expanded the vertical scale to show the fit; it is |
|---|
| 1301 | evident from examining the plot that improvement can be had by improving the |
|---|
| 1302 | background model. One easy way to fit that broad hump is to add a peak to the |
|---|
| 1303 | background. Go to <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1304 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1305 | mso-hansi-theme-font:minor-latin'>Background</span></b> and set <b |
|---|
| 1306 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1307 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. peaks</span></b> |
|---|
| 1308 | to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1309 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1</span></b>, |
|---|
| 1310 | then change <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1311 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1312 | mso-hansi-theme-font:minor-latin'>pos</span></b></span> to <b style='mso-bidi-font-weight: |
|---|
| 1313 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1314 | minor-latin;mso-hansi-theme-font:minor-latin'>19</span></b>, <span |
|---|
| 1315 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1316 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1317 | minor-latin'>int</span></b></span> to <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1318 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1319 | mso-hansi-theme-font:minor-latin'>100000</span></b> and <b style='mso-bidi-font-weight: |
|---|
| 1320 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1321 | minor-latin;mso-hansi-theme-font:minor-latin'>sig</span></b> to <b |
|---|
| 1322 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1323 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>100000</span></b>; |
|---|
| 1324 | for the peak only refine <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1325 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1326 | mso-hansi-theme-font:minor-latin'>int</span></b>. I also set <b |
|---|
| 1327 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1328 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. <span |
|---|
| 1329 | class=SpellE>coeff</span>.</span></b> <span class=GramE>to</span> <b |
|---|
| 1330 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1331 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>5</span></b>; |
|---|
| 1332 | the window shows</p> |
|---|
| 1333 | |
|---|
| 1334 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1335 | id="Picture_x0020_7" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:402pt; |
|---|
| 1336 | height:197.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1337 | <v:imagedata src="MCSA%20in%20GSAS_files/image013.png" o:title=""/> |
|---|
| 1338 | </v:shape><![endif]--><![if !vml]><img border=0 width=536 height=263 |
|---|
| 1339 | src="MCSA%20in%20GSAS_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span></p> |
|---|
| 1340 | |
|---|
| 1341 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1342 | |
|---|
| 1343 | <p class=MsoNormal>Do a <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1344 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1345 | mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; my <span |
|---|
| 1346 | class=SpellE>Rwp</span> fell to ~8.5%. In <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1347 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1348 | mso-hansi-theme-font:minor-latin'>Background</span></b> select <span |
|---|
| 1349 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1350 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1351 | minor-latin'>pos</span></b></span> & <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1352 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1353 | mso-hansi-theme-font:minor-latin'>sig</span></b> for refinement and in <b |
|---|
| 1354 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1355 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument |
|---|
| 1356 | Parameters</span></b> select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1357 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1358 | mso-hansi-theme-font:minor-latin'>X</span></b> & <b style='mso-bidi-font-weight: |
|---|
| 1359 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1360 | minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b> for refinement; then |
|---|
| 1361 | do <span class=GramE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1362 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1363 | mso-hansi-theme-font:minor-latin'>Calculate</span></b></span><b |
|---|
| 1364 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1365 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> /Refine</span></b> |
|---|
| 1366 | again. I got Rwp~7.5% at convergence and the fit looked like</p> |
|---|
| 1367 | |
|---|
| 1368 | <p class=MsoNormal><span style='mso-no-proof:yes'>c<!--[if gte vml 1]><v:shape |
|---|
| 1369 | id="Picture_x0020_33" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt; |
|---|
| 1370 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1371 | <v:imagedata src="MCSA%20in%20GSAS_files/image015.png" o:title=""/> |
|---|
| 1372 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1373 | src="MCSA%20in%20GSAS_files/image016.gif" v:shapes="Picture_x0020_33"><![endif]></span></p> |
|---|
| 1374 | |
|---|
| 1375 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1376 | |
|---|
| 1377 | <p class=MsoNormal>This may be good enough to try Monte Carlo/Simulated |
|---|
| 1378 | Annealing.</p> |
|---|
| 1379 | |
|---|
| 1380 | <h2><span class=GramE>Step 6.</span> Setup for Monte Carlo/Simulated Annealing</h2> |
|---|
| 1381 | |
|---|
| 1382 | <p class=MsoNormal>The molecular structure of 3-aminoquinoline is two aromatic |
|---|
| 1383 | rings with one N-substituted position and an amino side group</p> |
|---|
| 1384 | |
|---|
| 1385 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1386 | id="Picture_x0020_34" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:142.5pt; |
|---|
| 1387 | height:93.75pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1388 | <v:imagedata src="MCSA%20in%20GSAS_files/image017.png" o:title="" croptop="20629f" |
|---|
| 1389 | cropbottom="17428f" cropleft="9893f" cropright="13874f"/> |
|---|
| 1390 | </v:shape><![endif]--><![if !vml]><img border=0 width=190 height=125 |
|---|
| 1391 | src="MCSA%20in%20GSAS_files/image018.jpg" v:shapes="Picture_x0020_34"><![endif]></span></p> |
|---|
| 1392 | |
|---|
| 1393 | <p class=MsoNormal>MC/SA structure solution consists of optimizing the position |
|---|
| 1394 | and orientation of this object in the unit cell; it has no internal degrees of |
|---|
| 1395 | freedom. Thus we need to determine essentially six parameters. To do this in |
|---|
| 1396 | GSAS-II we need to put a model of this molecule in as a rigid body. One must |
|---|
| 1397 | create the model outside of GSAS-<span class=GramE>II,</span> it has no |
|---|
| 1398 | facilities for model building. I used the Avogadro (<a |
|---|
| 1399 | href="http://avogadro.cc/wiki/Main_Page">http://avogadro.cc/wiki/Main_Page</a>) |
|---|
| 1400 | package for this and created a simple xyz Cartesian coordinate file for it (if |
|---|
| 1401 | you have Avogadro or something equivalent you can try this for yourself). To |
|---|
| 1402 | start go to <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1403 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1404 | minor-latin'>Rigid bodies</span></b> in the main GSAS-II data tree. You will |
|---|
| 1405 | see a window with two tabs; select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1406 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1407 | mso-hansi-theme-font:minor-latin'>Residue rigid bodies</span></b> and then do <b |
|---|
| 1408 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1409 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Import |
|---|
| 1410 | XYZ</span></b>. Change the file type to <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'>XYZ file (*.xyz)</span></b> and select <span |
|---|
| 1413 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1414 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1415 | minor-latin'>aminoquinoline.xyz</span></b></span>. The <b style='mso-bidi-font-weight: |
|---|
| 1416 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1417 | minor-latin;mso-hansi-theme-font:minor-latin'>Rigid <span class=GramE>bodies</span></span></b> |
|---|
| 1418 | window will show</p> |
|---|
| 1419 | |
|---|
| 1420 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1421 | id="Picture_x0020_35" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:300pt; |
|---|
| 1422 | height:320.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1423 | <v:imagedata src="MCSA%20in%20GSAS_files/image019.png" o:title=""/> |
|---|
| 1424 | </v:shape><![endif]--><![if !vml]><img border=0 width=400 height=427 |
|---|
| 1425 | src="MCSA%20in%20GSAS_files/image020.gif" v:shapes="Picture_x0020_35"><![endif]></span></p> |
|---|
| 1426 | |
|---|
| 1427 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1428 | |
|---|
| 1429 | <p class=MsoNormal><span class=GramE>If you select the <b style='mso-bidi-font-weight: |
|---|
| 1430 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1431 | minor-latin;mso-hansi-theme-font:minor-latin'>Plot?</span></b></span> <span |
|---|
| 1432 | class=GramE>box</span> a drawing will appear</p> |
|---|
| 1433 | |
|---|
| 1434 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1435 | id="Picture_x0020_1" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:286.5pt; |
|---|
| 1436 | height:234pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1437 | <v:imagedata src="MCSA%20in%20GSAS_files/image021.png" o:title="" croptop="13685f" |
|---|
| 1438 | cropbottom="15961f" cropleft="36898f" cropright="13504f"/> |
|---|
| 1439 | </v:shape><![endif]--><![if !vml]><img border=0 width=382 height=312 |
|---|
| 1440 | src="MCSA%20in%20GSAS_files/image022.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p> |
|---|
| 1441 | |
|---|
| 1442 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1443 | |
|---|
| 1444 | <p class=MsoNormal>The orientation is determined by rotation and translation |
|---|
| 1445 | about a coordinate system centered on C1 and defined by the vectors C1-C2 and |
|---|
| 1446 | C1-C3; you can change these via the pull downs (you cant pick the same atom |
|---|
| 1447 | for two of these so pick them appropriately; I chose C2, C3 & C6). My new |
|---|
| 1448 | model is</p> |
|---|
| 1449 | |
|---|
| 1450 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1451 | id="Picture_x0020_36" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:4in; |
|---|
| 1452 | height:234.75pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1453 | <v:imagedata src="MCSA%20in%20GSAS_files/image023.png" o:title="" croptop="13609f" |
|---|
| 1454 | cropbottom="16027f" cropleft="37724f" cropright="12673f"/> |
|---|
| 1455 | </v:shape><![endif]--><![if !vml]><img border=0 width=384 height=313 |
|---|
| 1456 | src="MCSA%20in%20GSAS_files/image024.jpg" v:shapes="Picture_x0020_36"><![endif]></span></p> |
|---|
| 1457 | |
|---|
| 1458 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1459 | |
|---|
| 1460 | <p class=MsoNormal>Notice that the model includes H-atoms; they are not really |
|---|
| 1461 | needed for MC/SA and will just make computation times a bit longer than |
|---|
| 1462 | necessary. You should change the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1463 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1464 | mso-hansi-theme-font:minor-latin'>Residue name</span></b> to something |
|---|
| 1465 | meaningful, I used <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1466 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1467 | mso-hansi-theme-font:minor-latin'>amino</span></b>.</p> |
|---|
| 1468 | |
|---|
| 1469 | <p class=MsoNormal>Next go to <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1470 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1471 | mso-hansi-theme-font:minor-latin'>Phases/3-aminoquinoline</span></b> and select |
|---|
| 1472 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1473 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>MC/SA</span></b> |
|---|
| 1474 | tab and do <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1475 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1476 | minor-latin'>MC/SA/Add rigid body</span></b>; select the only choice (<b |
|---|
| 1477 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1478 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>amino</span></b>) |
|---|
| 1479 | from the popup selection box. The MC/SA window shows</p> |
|---|
| 1480 | |
|---|
| 1481 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1482 | id="Picture_x0020_37" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:448.5pt; |
|---|
| 1483 | height:251.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1484 | <v:imagedata src="MCSA%20in%20GSAS_files/image025.png" o:title=""/> |
|---|
| 1485 | </v:shape><![endif]--><![if !vml]><img border=0 width=598 height=335 |
|---|
| 1486 | src="MCSA%20in%20GSAS_files/image026.gif" v:shapes="Picture_x0020_37"><![endif]></span></p> |
|---|
| 1487 | |
|---|
| 1488 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1489 | |
|---|
| 1490 | <p class=MsoNormal>And the plot shows the arbitrarily positioned molecules.</p> |
|---|
| 1491 | |
|---|
| 1492 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1493 | id="Picture_x0020_14" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:4in; |
|---|
| 1494 | height:232.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1495 | <v:imagedata src="MCSA%20in%20GSAS_files/image044.png" o:title="" croptop="17592f" |
|---|
| 1496 | cropbottom="12829f" cropleft="38911f" cropright="11642f"/> |
|---|
| 1497 | </v:shape><![endif]--><![if !vml]><img border=0 width=384 height=310 |
|---|
| 1498 | src="MCSA%20in%20GSAS_files/image027.jpg" v:shapes="Picture_x0020_14"><![endif]></span></p> |
|---|
| 1499 | |
|---|
| 1500 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1501 | |
|---|
| 1502 | <p class=MsoNormal>You see the four equivalent molecules for space group P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> |
|---|
| 1503 | whose centers fall within the unit cell; the reference one is that in the lower |
|---|
| 1504 | left corner with C1 at the origin. You can enter values in the <span |
|---|
| 1505 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1506 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1507 | minor-latin'>x<span class=GramE>,y,z</span></span></b></span> boxes and see how |
|---|
| 1508 | the structure changes. Similarly, you can enter an angle in <span class=SpellE><b |
|---|
| 1509 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1510 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Oa</span></b></span> |
|---|
| 1511 | or a vector in the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1512 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1513 | mso-hansi-theme-font:minor-latin'>Oi<span class=GramE>,Oj,Ok</span></span></b></span><span |
|---|
| 1514 | style='mso-spacerun:yes'> </span>box to see the effects of rotating the |
|---|
| 1515 | molecule. Each of these parameters has a defined range for the MC/SA |
|---|
| 1516 | optimization run we are about to do; they define the multidimensional search |
|---|
| 1517 | volume. Within that volume will be a number of correct solutions to the |
|---|
| 1518 | structure problem all related by translational and space group symmetry. One |
|---|
| 1519 | can limit this volume by choosing more limited ranges, but here well just go |
|---|
| 1520 | with the default. We want to optimize the position and orientation of this |
|---|
| 1521 | molecule; check the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1522 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1523 | mso-hansi-theme-font:minor-latin'>x</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 1524 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1525 | minor-latin;mso-hansi-theme-font:minor-latin'>y</span></b> & <b |
|---|
| 1526 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1527 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>z</span></b> |
|---|
| 1528 | boxes and select <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1529 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1530 | minor-latin'>AV</span></b> from the <span class=SpellE><b style='mso-bidi-font-weight: |
|---|
| 1531 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1532 | minor-latin;mso-hansi-theme-font:minor-latin'>Oa</span></b></span>, <span |
|---|
| 1533 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1534 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1535 | minor-latin'>Oi<span class=GramE>,Oj,Ok</span></span></b></span><b |
|---|
| 1536 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1537 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> Vary?</span></b> |
|---|
| 1538 | <span class=SpellE><span class=GramE>pulldown</span></span>. The MC/SA window |
|---|
| 1539 | should look like</p> |
|---|
| 1540 | |
|---|
| 1541 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1542 | id="Picture_x0020_39" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:448.5pt; |
|---|
| 1543 | height:193.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1544 | <v:imagedata src="MCSA%20in%20GSAS_files/image029.png" o:title=""/> |
|---|
| 1545 | </v:shape><![endif]--><![if !vml]><img border=0 width=598 height=258 |
|---|
| 1546 | src="MCSA%20in%20GSAS_files/image028.gif" v:shapes="Picture_x0020_39"><![endif]></span><span |
|---|
| 1547 | style='mso-spacerun:yes'> </span></p> |
|---|
| 1548 | |
|---|
| 1549 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1550 | |
|---|
| 1551 | <p class=MsoNormal>This completes the set up for MC/SA processing. </p> |
|---|
| 1552 | |
|---|
| 1553 | <h2><span class=GramE>Step 7.</span> Monte Carlo/Simulated Annealing</h2> |
|---|
| 1554 | |
|---|
| 1555 | <p class=MsoNormal>Now go to the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1556 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1557 | mso-hansi-theme-font:minor-latin'>General</span></b> tab; the MC/SA controls |
|---|
| 1558 | are at the bottom of the window. To begin the setup of these controls, select a |
|---|
| 1559 | source of the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1560 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1561 | minor-latin'>Reflection set</span></b> to be used in the MC/SA runs. The choice |
|---|
| 1562 | is to use either the Pawley reflections or the Reflection List for the PWDR |
|---|
| 1563 | data set. If you choose <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1564 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1565 | mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> then the |
|---|
| 1566 | structure factors will be Pawley model values, <span class=SpellE><span |
|---|
| 1567 | class=GramE>Fsq</span></span><span class=GramE>(</span><span class=SpellE>hkl</span>) |
|---|
| 1568 | in Pawley table, and the covariance matrix developed from the refinement will |
|---|
| 1569 | be used for peak overlap effects in the MC/SA calculations. Alternatively, if |
|---|
| 1570 | you choose <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1571 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1572 | minor-latin'>PWDR <span class=SpellE>Quinoli.gda</span> Bank 1 </span></b>then |
|---|
| 1573 | the structure factors will be those, <span class=SpellE>Fosq</span> in |
|---|
| 1574 | Reflection table, extracted during the Pawley refinement and the peak FWHMs |
|---|
| 1575 | will be used for peak overlap effects in the MC/SA calculations. Notice that |
|---|
| 1576 | the Pawley <span class=SpellE><span class=GramE>Fsq</span></span><span |
|---|
| 1577 | class=GramE>(</span><span class=SpellE>hkl</span>) values are the same as the <span |
|---|
| 1578 | class=SpellE>Fcsq</span> Reflection List values. Here I chose <b |
|---|
| 1579 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1580 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley |
|---|
| 1581 | reflections</span></b> for the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1582 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1583 | mso-hansi-theme-font:minor-latin'>Reflection set</span></b> as it give slightly |
|---|
| 1584 | better performance in MC/SA.</p> |
|---|
| 1585 | |
|---|
| 1586 | <p class=MsoNormal>Next, you need to set the minimum d-spacing (<b |
|---|
| 1587 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1588 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>d-min</span></b>). |
|---|
| 1589 | Smaller values gives minima in the MC/SA minimization surface that are more |
|---|
| 1590 | sharply defined (thus harder to locate), while larger values yield insufficient |
|---|
| 1591 | numbers of reflections to give sufficient redundancy in the calculations. One |
|---|
| 1592 | should have 5-8 reflections for each MC/SA parameter; in this case 35-50 |
|---|
| 1593 | reflections are needed. If you examine the reflection list (either <b |
|---|
| 1594 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1595 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley</span></b> |
|---|
| 1596 | or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1597 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection |
|---|
| 1598 | List</span></b>) youll see that a <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1599 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1600 | mso-hansi-theme-font:minor-latin'>d-min</span></b> of <b style='mso-bidi-font-weight: |
|---|
| 1601 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1602 | minor-latin;mso-hansi-theme-font:minor-latin'>2.5</span></b> will give |
|---|
| 1603 | sufficient reflections.</p> |
|---|
| 1604 | |
|---|
| 1605 | <p class=MsoNormal>Lastly, you need to set the run controls. I used <b |
|---|
| 1606 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1607 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>500</span></b> |
|---|
| 1608 | for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1609 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. trials</span></b>; |
|---|
| 1610 | this is the number of random tries at each temperature in the annealing |
|---|
| 1611 | schedule. When done the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1612 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1613 | mso-hansi-theme-font:minor-latin'>General</span></b> window should look like</p> |
|---|
| 1614 | |
|---|
| 1615 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1616 | id="Picture_x0020_16" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:7in; |
|---|
| 1617 | height:375pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1618 | <v:imagedata src="MCSA%20in%20GSAS_files/image030.png" o:title=""/> |
|---|
| 1619 | </v:shape><![endif]--><![if !vml]><img border=0 width=672 height=500 |
|---|
| 1620 | src="MCSA%20in%20GSAS_files/image047.gif" v:shapes="Picture_x0020_16"><![endif]></span></p> |
|---|
| 1621 | |
|---|
| 1622 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1623 | |
|---|
| 1624 | <p class=MsoNormal>When ready, you can start the MC/SA calculation by doing <b |
|---|
| 1625 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1626 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/MC/SA</span></b> |
|---|
| 1627 | from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1628 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b> |
|---|
| 1629 | window menu. A progress bar will appear that shows the MC/SA residual (an |
|---|
| 1630 | R-factor) as the calculation progresses through the annealing schedule as well |
|---|
| 1631 | as indicating which MC/SA run is being done. When it finishes, control is |
|---|
| 1632 | shifted to the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1633 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1634 | minor-latin'>MC/SA</span></b> window which gives a list of the solutions it |
|---|
| 1635 | found at the bottom of the window (scroll down to see them).</p> |
|---|
| 1636 | |
|---|
| 1637 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1638 | id="Picture_x0020_19" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:560.25pt; |
|---|
| 1639 | height:273.75pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1640 | <v:imagedata src="MCSA%20in%20GSAS_files/image048.png" o:title=""/> |
|---|
| 1641 | </v:shape><![endif]--><![if !vml]><img border=0 width=747 height=365 |
|---|
| 1642 | src="MCSA%20in%20GSAS_files/image049.gif" v:shapes="Picture_x0020_19"><![endif]></span></p> |
|---|
| 1643 | |
|---|
| 1644 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1645 | |
|---|
| 1646 | <p class=MsoNormal>The one with the lowest residual is already chosen and the |
|---|
| 1647 | corresponding structure is drawn</p> |
|---|
| 1648 | |
|---|
| 1649 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1650 | id="Picture_x0020_20" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:279.75pt; |
|---|
| 1651 | height:243.75pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1652 | <v:imagedata src="MCSA%20in%20GSAS_files/image050.png" o:title="" croptop="11773f" |
|---|
| 1653 | cropbottom="16530f" cropleft="37715f" cropright="13079f"/> |
|---|
| 1654 | </v:shape><![endif]--><![if !vml]><img border=0 width=373 height=325 |
|---|
| 1655 | src="MCSA%20in%20GSAS_files/image051.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p> |
|---|
| 1656 | |
|---|
| 1657 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1658 | |
|---|
| 1659 | <p class=MsoNormal>If you are lucky (like I was!) then the result is clearly a |
|---|
| 1660 | good solution with a very low Residual (~4.8%). This problem typically gives |
|---|
| 1661 | suitable solutions with Residuals of 4-5%. If no good solution appears (e.g. |
|---|
| 1662 | molecules clashing), then you should just rerun MC/SA perhaps using more runs |
|---|
| 1663 | or more trials. Be sure to set the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1664 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1665 | mso-hansi-theme-font:minor-latin'>Keep</span></b> box for any solutions you |
|---|
| 1666 | want to retain; the others will be cleared before the next MC/SA run starts. |
|---|
| 1667 | When you think you have a good one, <span class=GramE><b style='mso-bidi-font-weight: |
|---|
| 1668 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1669 | minor-latin;mso-hansi-theme-font:minor-latin'>Select</span></b></span> it; the |
|---|
| 1670 | parameters will be copied to the appropriate boxes in the upper part of the |
|---|
| 1671 | MC/SA window and the structure is drawn again. Next we want to refine this |
|---|
| 1672 | solution so go back to the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1673 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1674 | mso-hansi-theme-font:minor-latin'>General</span></b> tab.</p> |
|---|
| 1675 | |
|---|
| 1676 | <p class=MsoNormal>MC/SA refinement is achieved by narrowing the search ranges |
|---|
| 1677 | and rerunning the MC/SA calculations. This is done by checking the <b |
|---|
| 1678 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1679 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>MC/SA Refine</span></b> |
|---|
| 1680 | box. Using 10% of the ranges reduces the search volume in this case by ~6 |
|---|
| 1681 | orders of magnitude so that the true minimum is much easier to find. Now rerun <b |
|---|
| 1682 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1683 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/MC/SA</span></b>; |
|---|
| 1684 | be sure to select the best one before starting. The residual should drop to a |
|---|
| 1685 | much lower level. This refinement can be repeated with tighter restriction on |
|---|
| 1686 | the ranges; I used 5% for a final run and got</p> |
|---|
| 1687 | |
|---|
| 1688 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1689 | id="Picture_x0020_22" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:569.25pt; |
|---|
| 1690 | height:285pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1691 | <v:imagedata src="MCSA%20in%20GSAS_files/image052.png" o:title=""/> |
|---|
| 1692 | </v:shape><![endif]--><![if !vml]><img border=0 width=759 height=380 |
|---|
| 1693 | src="MCSA%20in%20GSAS_files/image053.gif" v:shapes="Picture_x0020_22"><![endif]></span></p> |
|---|
| 1694 | |
|---|
| 1695 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1696 | |
|---|
| 1697 | <p class=MsoNormal>This is clearly a good result (R ~ <span class=GramE>0.4%</span>!) |
|---|
| 1698 | and the structure</p> |
|---|
| 1699 | |
|---|
| 1700 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1701 | id="Picture_x0020_23" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:288.75pt; |
|---|
| 1702 | height:248.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1703 | <v:imagedata src="MCSA%20in%20GSAS_files/image054.png" o:title="" croptop="11555f" |
|---|
| 1704 | cropbottom="16469f" cropleft="37988f" cropright="12498f"/> |
|---|
| 1705 | </v:shape><![endif]--><![if !vml]><img border=0 width=385 height=331 |
|---|
| 1706 | src="MCSA%20in%20GSAS_files/image055.jpg" v:shapes="Picture_x0020_23"><![endif]></span></p> |
|---|
| 1707 | |
|---|
| 1708 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1709 | |
|---|
| 1710 | <p class=MsoNormal><span class=GramE>is</span> identical to the published one</p> |
|---|
| 1711 | |
|---|
| 1712 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1713 | id="Picture_x0020_24" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:288.75pt; |
|---|
| 1714 | height:225.75pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1715 | <v:imagedata src="MCSA%20in%20GSAS_files/image056.png" o:title="" croptop="14378f" |
|---|
| 1716 | cropbottom="21852f" cropleft="3509f" cropright="49103f"/> |
|---|
| 1717 | </v:shape><![endif]--><![if !vml]><img border=0 width=385 height=301 |
|---|
| 1718 | src="MCSA%20in%20GSAS_files/image057.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p> |
|---|
| 1719 | |
|---|
| 1720 | <p class=MsoNormal><span class=GramE>as</span> drawn by the Mercury program </p> |
|---|
| 1721 | |
|---|
| 1722 | <p class=MsoNormal>(<a |
|---|
| 1723 | href="https://www.ccdc.cam.ac.uk/Solutions/FreeSoftware/Pages/FreeMercury.aspx">https://www.ccdc.cam.ac.uk/Solutions/FreeSoftware/Pages/FreeMercury.aspx</a>). |
|---|
| 1724 | To save this solution to the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1725 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1726 | mso-hansi-theme-font:minor-latin'>Atoms</span></b> list do <b style='mso-bidi-font-weight: |
|---|
| 1727 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1728 | minor-latin;mso-hansi-theme-font:minor-latin'>MC/SA/Move MC/SA solution</span></b>; |
|---|
| 1729 | the drawing will show the new atom positions</p> |
|---|
| 1730 | |
|---|
| 1731 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1732 | id="Picture_x0020_25" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:4in; |
|---|
| 1733 | height:243.75pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1734 | <v:imagedata src="MCSA%20in%20GSAS_files/image064.png" o:title="" croptop="12581f" |
|---|
| 1735 | cropbottom="15938f" cropleft="37111f" cropright="13377f"/> |
|---|
| 1736 | </v:shape><![endif]--><![if !vml]><img border=0 width=384 height=325 |
|---|
| 1737 | src="MCSA%20in%20GSAS_files/image072.jpg" v:shapes="Picture_x0020_25"><![endif]></span></p> |
|---|
| 1738 | |
|---|
| 1739 | <p class=MsoNormal>And they will be listed in the Atoms table.</p> |
|---|
| 1740 | |
|---|
| 1741 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1742 | id="Picture_x0020_26" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt; |
|---|
| 1743 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1744 | <v:imagedata src="MCSA%20in%20GSAS_files/image066.png" o:title=""/> |
|---|
| 1745 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
|---|
| 1746 | src="MCSA%20in%20GSAS_files/image076.gif" v:shapes="Picture_x0020_26"><![endif]></span></p> |
|---|
| 1747 | |
|---|
| 1748 | <p class=MsoNormal>It is now ready for <span class=SpellE>Rietveld</span> |
|---|
| 1749 | refinement; this needs to use the rigid body as the data will not support |
|---|
| 1750 | independent atom position refinement.</p> |
|---|
| 1751 | |
|---|
| 1752 | <h2><span class=GramE>Step 8.</span> Initial <span class=SpellE>Rietveld</span> |
|---|
| 1753 | refinement</h2> |
|---|
| 1754 | |
|---|
| 1755 | <p class=MsoNormal>After a few simple steps the 3-aminoquinoline structure will |
|---|
| 1756 | be ready for the first <span class=SpellE>Rietveld</span> refinement: 1) On the |
|---|
| 1757 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1758 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b> |
|---|
| 1759 | tab uncheck the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1760 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1761 | minor-latin'>Do Pawley refinement?</span></b> box, 2) check the <b |
|---|
| 1762 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1763 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram |
|---|
| 1764 | scale factor</span></b> box in <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1765 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1766 | mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> and 3) zero both |
|---|
| 1767 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1768 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b> |
|---|
| 1769 | & <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1770 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b> |
|---|
| 1771 | and uncheck their refine boxes in <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1772 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1773 | mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b>. Then do <b |
|---|
| 1774 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1775 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> |
|---|
| 1776 | from the main GSAS-II data tree window; my <span class=SpellE>R<sub>wp</sub></span> |
|---|
| 1777 | was ~9%. Next check the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1778 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1779 | mso-hansi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b |
|---|
| 1780 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1781 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b> |
|---|
| 1782 | window and in the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1783 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1784 | mso-hansi-theme-font:minor-latin'>Data</span></b> window, using the <b |
|---|
| 1785 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1786 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>uniaxial</span></b> |
|---|
| 1787 | model for <span class=SpellE>mustrain</span>, check both <span class=SpellE><b |
|---|
| 1788 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1789 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cryst</span></b></span><b |
|---|
| 1790 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1791 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>. <span |
|---|
| 1792 | class=GramE>size</span></span></b> & <span class=SpellE><b |
|---|
| 1793 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1794 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>mustrain</span></b></span> |
|---|
| 1795 | boxes and do another <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1796 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1797 | mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; I got an <span |
|---|
| 1798 | class=SpellE>R<sub>wp</sub></span> ~8.5% for this. Weve not refined atom |
|---|
| 1799 | positions or thermal parameters; to do this we need to describe the structure |
|---|
| 1800 | as a rigid body.</p> |
|---|
| 1801 | |
|---|
| 1802 | <h2><span class=GramE>Step 9.</span> Rigid body model</h2> |
|---|
| 1803 | |
|---|
| 1804 | <p class=MsoNormal>The rigid body itself has already been defined; it was used |
|---|
| 1805 | for the MC/SA structure solution. Now we have to place it in the unit cell |
|---|
| 1806 | matching the atom positions obtained from the MC/SA runs. First go to the <b |
|---|
| 1807 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1808 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw Atoms</span></b> |
|---|
| 1809 | tab and change the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1810 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1811 | mso-hansi-theme-font:minor-latin'>Style</span></b> to <b style='mso-bidi-font-weight: |
|---|
| 1812 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1813 | minor-latin;mso-hansi-theme-font:minor-latin'>balls & sticks</span></b> and |
|---|
| 1814 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1815 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Label</span></b> |
|---|
| 1816 | to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1817 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>name</span></b>. |
|---|
| 1818 | Double click on the column headings and select the item from the popup control. |
|---|
| 1819 | Next go to the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1820 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1821 | minor-latin'>RB Models</span></b> tab; it will be empty. Do <b |
|---|
| 1822 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1823 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Assign |
|---|
| 1824 | atoms to rigid body</span></b>; then select <b style='mso-bidi-font-weight: |
|---|
| 1825 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1826 | minor-latin;mso-hansi-theme-font:minor-latin'>amino</span></b> in the <b |
|---|
| 1827 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1828 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Select rigid |
|---|
| 1829 | body model</span></b> pull down (the only choice). The <b style='mso-bidi-font-weight: |
|---|
| 1830 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1831 | minor-latin;mso-hansi-theme-font:minor-latin'>RB Models</span></b> window will |
|---|
| 1832 | show</p> |
|---|
| 1833 | |
|---|
| 1834 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1835 | id="Picture_x0020_27" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:337.5pt; |
|---|
| 1836 | height:218.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1837 | <v:imagedata src="MCSA%20in%20GSAS_files/image068.png" o:title=""/> |
|---|
| 1838 | </v:shape><![endif]--><![if !vml]><img border=0 width=450 height=291 |
|---|
| 1839 | src="MCSA%20in%20GSAS_files/image077.gif" v:shapes="Picture_x0020_27"><![endif]></span></p> |
|---|
| 1840 | |
|---|
| 1841 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1842 | |
|---|
| 1843 | <p class=MsoNormal>You will orient the rigid body against the atoms by matching |
|---|
| 1844 | up the 3 reference atoms in the rigid body (C1, C2 & C5) to the |
|---|
| 1845 | corresponding atoms in the structure (C(2), C(3) & C(6)). Do <span |
|---|
| 1846 | class=GramE>these in order</span>; the drawing will show the shift of molecular |
|---|
| 1847 | origin and then its reorientation as the three atoms are selected. Press <span |
|---|
| 1848 | class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1849 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1850 | minor-latin'>Ready</span></b></span> when done; the structure will be drawn |
|---|
| 1851 | with yellow bonds indicating that it is now a rigid body and not independent |
|---|
| 1852 | atoms. The <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1853 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1854 | minor-latin'>RB Models</span></b> window shows the new rigid body</p> |
|---|
| 1855 | |
|---|
| 1856 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1857 | id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:474.75pt; |
|---|
| 1858 | height:210pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1859 | <v:imagedata src="MCSA%20in%20GSAS_files/image070.png" o:title=""/> |
|---|
| 1860 | </v:shape><![endif]--><![if !vml]><img border=0 width=633 height=280 |
|---|
| 1861 | src="MCSA%20in%20GSAS_files/image078.gif" v:shapes="Picture_x0020_29"><![endif]></span></p> |
|---|
| 1862 | |
|---|
| 1863 | <p class=MsoNormal>To refine the rigid body parameters check the <b |
|---|
| 1864 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1865 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b> |
|---|
| 1866 | <span class=GramE>box</span>, select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1867 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1868 | mso-hansi-theme-font:minor-latin'>AV</span></b> from the pull down, choose <span |
|---|
| 1869 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1870 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1871 | minor-latin'>Uiso</span></b></span> from the thermal parameter model and check |
|---|
| 1872 | its <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1873 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b> |
|---|
| 1874 | <span class=GramE>box</span>. Then do <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1875 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1876 | mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; after a couple |
|---|
| 1877 | of refinement runs I got an <span class=SpellE>R<sub>wp</sub></span> ~7.9% and |
|---|
| 1878 | the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1879 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1880 | mso-hansi-theme-font:minor-latin'>RBModels</span></b></span> window shows the |
|---|
| 1881 | new parameters</p> |
|---|
| 1882 | |
|---|
| 1883 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1884 | id="Picture_x0020_32" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:474.75pt; |
|---|
| 1885 | height:225.75pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1886 | <v:imagedata src="MCSA%20in%20GSAS_files/image073.png" o:title=""/> |
|---|
| 1887 | </v:shape><![endif]--><![if !vml]><img border=0 width=633 height=301 |
|---|
| 1888 | src="MCSA%20in%20GSAS_files/image079.gif" v:shapes="Picture_x0020_32"><![endif]></span></p> |
|---|
| 1889 | |
|---|
| 1890 | <p class=MsoNormal><span class=GramE>and</span> the profile shows the fit</p> |
|---|
| 1891 | |
|---|
| 1892 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1893 | id="Picture_x0020_31" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt; |
|---|
| 1894 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1895 | <v:imagedata src="MCSA%20in%20GSAS_files/image074.png" o:title=""/> |
|---|
| 1896 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1897 | src="MCSA%20in%20GSAS_files/image080.gif" v:shapes="Picture_x0020_31"><![endif]></span></p> |
|---|
| 1898 | |
|---|
| 1899 | <p class=MsoNormal>This completes the structure analysis for 3-aminoquinoline. |
|---|
| 1900 | Next is a more complex case involving some internal degrees of freedom in the |
|---|
| 1901 | molecule of a-d-<span class=GramE>lactose.</span></p> |
|---|
| 1902 | |
|---|
| 1903 | </div> |
|---|
| 1904 | |
|---|
| 1905 | </body> |
|---|
| 1906 | |
|---|
| 1907 | </html> |
|---|
