Operator: A. Le Bail February 2004 Program: ITO13 Bethanechol - synchrotron - Indexing benchmark F 9009 1 1 1 0.6995 3.00 0.000 10. 4.887 6.139 6.664 6.989 7.403 7.460 7.850 8.531 8.921 9.062 9.251 9.386 9.781 10.136 10.300 10.468 10.634 10.783 11.280 11.450 0.0 END 1THIS PROGRAM TRIES TO FIND THE UNIT CELL FROM THE POWDER PATTERN OF Bethanechol - synchrotron - Indexing benchmark F WITH A METHOD PROPOSED BY DE WOLFF AND PROGRAMMED BY VISSER (J.APPL.CRYST.2,89(1969)) FORTRAN VERSION 13 0==================================================================================== == A RESTRICTED BIBLIOGRAPHY IS GIVEN IN THE TEXT OF THE SUBROUTINE *BIBLIO* == ==================================================================================== 0**************************************************************** * * * ARE YOUR INPUT DATA REALLY THE BEST THAT CAN BE OBTAINED * * * **************************************************************** FINDING THE UNIT CELL DEPENDS FOR 95 PERCENT ON THE QUALITY OF THE INPUT DATA. A RANDOM ERROR OF 0.03 DEGREES TWOTHETA CAN USUALLY BE TOLERATED, BUT A SYSTEMATIC (ZERO POINT) ERROR OF 0.02 DEGREES IS PROBABLY DISASTROUS. CHECK YOUR INPUT LINES AGAINST THEIR HIGHER ORDERS. DO NOT USE A DEBIJE-SCHERRER CAMERA UNLESS THE UNIT CELL TO BE EXPECTED IS SMALL. WOULD YOU LIKE TO SOLVE A JIGSAW PUZZLE WHEN HALF THE PIECES ARE MISSING--- 0THE WAVELENGTH IS 0.6995 0THE INPUT CONSISTED OF THE FOLLOWING 20 LINES 4.887 6.139 6.664 6.989 7.403 7.460 7.850 8.531 8.921 9.062 9.251 9.386 9.781 10.136 10.300 10.468 10.634 10.783 11.280 11.450 0THE INPUT CONSISTED OF + TWO THETAS. 0THE WAVELENGTH IS 0.6995 0THE NUMBER OF LINES THAT WILL BE USED IS 20 0THE INPUT LEADS TO THE FOLLOWING Q-VALUES 148.6 234.4 276.2 303.7 340.7 346.0 383.0 452.2 494.5 510.2 531.6 547.2 594.1 637.9 658.7 680.3 702.0 721.7 789.6 813.5 0 ******** ********** **** **** *** THE *** *** NUMBER *** *** OF LINES *** *** ENTERED IS *** *** ONLY 20 *** *** THIS MEANS THAT *** *** YOU MAY FIND A *** *** LATTICE THAT IS A *** *** SUBLATTICE OR SOME *** *** SUPERLATTICE OR OTHER *** *** DERIVATIVE LATTICE. *** ************************************ ************************************** **************************************** 0 THE NUMBER OF LINES ENTERED FOR THIS PROBLEM IS RATHERSMALL. WITH ONLY 20 LINES YOUR CHANCES ARE 50:50 THAT YOU WILL FIND A SUBLATTICE OR A DERIVED LATTICE. WITH 40 LINES YOUR CHANCES OF FINDING THE CORRECT LATTICE IMMEDIATELY ARE MUCH BETTER. PLEASE ENTER MORE LINES IF POSSIBLE. READ THE PAPER BY A.D. MIGHELL AND J.K. STALICK ON: THE RELIABILITY OF POWDER INDEXING PROCEDURES, PAG. 393-403 IN: ACCURACY IN POWDER DIFFRACTION, SEE BIBLIOGRAPHY. 0THIS PROGRAM CALCULATES A NUMBER OF UNIT CELLS. THESE CELLS ARE ALL TESTED BY DE WOLFF'S CRITERION (READ: A SIMPLIFIED CRITERION FOR THE RELIABILITY OF A POWDER PATTERN INDEXING, BY P.M. DE WOLFF , JOURNAL APPLIED CRYSTALLOGRAPHY (1968) 1, 108 ). IN ORDER THAT THE UNIT CELL BE ABLE TO PASS THE TEST (M20 .GT. 10), AND ASSUMING THAT YOU DID NOT MISS TOO MANY LINES (N20=50), THE CRITERION DEMANDS THAT THE MEAN ERROR IN YOUR DATA IS 0 ************************************************** * LESS THAN 0.007 DEGREES TWO THETA * ************************************************** 0Q-VALUES WILL BE CONSIDERED TO BE EQUAL WHEN THEY DIFFER LESS THAN 0.7 0THE LOWER LIMIT FOR THE VALUES OF A,B,C IS 8.74 THE MAXIMUM EDGE OF THE UNIT CELL IS 33.8 ANGSTROM 0ONLY A MINIMUM OF INTERMEDIATE RESULTS WILL BE PRINTED PUNCH A 1 IN COLUMN 34 OF THE PARAMETER CARD IF YOU WANT MORE OUTPUT. 0(COL 11-15) TOL2, THE TOLERANCE ON THE TRIAL F IS 3.0 (COL 16-20) TOL3, THE TOLERANCE ON THE TRIAL D IS 4.5 (COL 71-78) TOLG, THE TOLERANCE ON TWO THETA IS 0.030 DEGREES. ************************************************ * THE OVERALL TOLERANCE IS CHANGED INTO 0.030 * ************************************************ 0THE PROGRAM WILL COMBINE THE FIRST 3 LINES WITH THE FIRST 6 0THE PROGRAM WILL TRY TO COMBINE THE FIRST 6 ZONES WITH THE FIRST 6 ORTHORHOMBIC LATTICES ARE GIVEN AN EXTRA CHANCE MONOCLINIC LATTICES ARE GIVEN AN EXTRA CHANCE TRICLINIC LATTICES ARE GIVEN AN EXTRA CHANCE 0THE GIVEN MOLECULAR WEIGHT IS 0.000 0THE GIVEN OBSERVED DENSITY IS 0.0000 1 Bethanechol - synchrotron - Indexing benchmark F ------------------------------------------------------------------------------------------------------------------------ 0ZONES SELECTED FOR FURTHER REFINEMENT NEWNR A B FMAAS QUALITY OLDNR CENTER NOBS NCALC ZEROSHIFT 1 37.1 49.4 0.0 187691.7 25. 0. 6. 8. 0.0000 2 37.1 86.4 0.0 142446.9 10. 0. 6. 7. 0.0000 3 37.1 197.4 0.0 93019.1 6. 0. 4. 4. 0.0000 4 85.0 127.3 63.7 41701.5 11. 0. 4. 5. 0.0000 5 37.1 303.7 0.0 19388.9 15. 0. 3. 3. 0.0000 6 99.2 113.2 63.9 14393.8 12. 0. 3. 5. 0.0000 7 127.5 148.5 0.0 6329.3 36. 0. 3. 3. 0.0000 8 148.4 340.2 105.9 4727.3 19. 0. 1. 1. 0.0000 NOTE--SOME OF THESE ZONES ARE PROBABLY CORRECT EVEN IF THE PROGRAM FAILS TO BUILD A PLAUSIBLE LATTICE FROM THEM. 1 Bethanechol - synchrotron - Indexing benchmark F ------------------------------------------------------------------------------------------------------------------------ 0ZONES AFTER REFINEMENT ON TWOTHETA, ONLY THE ZEROSHIFT IS USED NEWNR A B FMAAS QUALITY OLDNR CENTER NOBS NCALC ZEROSHIFT 1 37.1 49.4 0.0 187691.7 25. 0. 6. 8. 0.0057 2 37.1 86.4 0.0 142446.9 10. 0. 6. 7. 0.0028 3 37.1 197.4 0.0 93019.1 6. 0. 4. 4. 0.0073 4 85.0 127.3 63.7 41701.5 11. 0. 4. 5. 0.0050 5 37.1 303.7 0.0 19388.9 15. 0. 3. 3. 0.0000 6 99.2 113.2 63.9 14393.8 12. 0. 3. 5. 0.0000 7 127.5 148.5 0.0 6329.3 36. 0. 3. 3. 0.0000 8 148.4 340.2 105.9 4727.3 19. 0. 1. 1. 0.0000 THE ZEROSHIFTS ARE NOT YET REALLY USED IN THE PROGRAM. IF YOU SEE A CONVINCING ZERO SHIFT, YOU COULD ENTER THE ZEROSHIFT (WITH THE OPPOSITE SIGN) IN COL. 1-10 OF THE SECOND PARAMETER CARD, AND RERUN THE PROBLEM 1 Bethanechol - synchrotron - Indexing benchmark F ------------------------------------------------------------------------------------------------------------------------ POSSIBLE LATTICES BASED ON THE ABOVE COMBINATION OF ZONES SERIAL A B C D E F HITS PEDIGREE 1 49.4 37.1 37.1 0.0 0.0 0.0 28. 111. 2 37.1 49.4 49.4 27.0 0.0 0.0 17. 116. 3 37.1 49.4 49.4 49.0 0.0 0.0 16. 117. 4 37.1 49.4 49.4 28.6 0.0 0.0 15. 118. 5 37.1 49.4 86.4 24.5 0.0 0.0 14. 121. 6 37.1 49.4 86.4 48.2 0.0 0.0 13. 122. 7 37.1 49.4 86.4 8.3 0.0 0.0 11. 123. 8 37.1 49.4 86.4 9.6 0.0 0.0 11. 124. 9 37.1 49.4 197.4 98.8 0.0 0.0 12. 131. 10 37.1 49.4 197.4 121.0 0.0 0.0 12. 132. 11 37.1 49.4 197.4 78.8 0.0 0.0 10. 133. 12 37.1 49.4 197.4 47.9 0.0 0.0 9. 134. 13 37.1 49.4 303.7 4.9 0.0 0.0 8. 151. 14 37.1 49.4 303.7 156.1 0.0 0.0 8. 152. 15 37.1 49.4 303.7 5.8 0.0 0.0 7. 153. 16 86.4 37.1 37.1 0.0 0.0 0.0 16. 221. 17 37.1 86.4 86.4 62.4 0.0 0.0 17. 226. 18 37.1 86.4 86.4 40.7 0.0 0.0 14. 227. 19 37.1 86.4 86.4 23.4 0.0 0.0 13. 228. 20 37.1 86.4 197.4 118.2 0.0 0.0 11. 231. 21 37.1 86.4 197.4 171.4 0.0 0.0 9. 232. 22 37.1 86.4 197.4 116.4 0.0 0.0 8. 233. 23 37.1 86.4 197.4 18.2 0.0 0.0 7. 234. 24 37.1 86.4 303.7 263.6 0.0 0.0 7. 251. 25 197.4 37.1 37.1 0.0 0.0 0.0 14. 331. 26 37.1 197.4 197.4 268.8 0.0 0.0 12. 336. 27 37.1 197.4 197.4 246.7 0.0 0.0 11. 337. 28 37.1 197.4 197.4 238.3 0.0 0.0 9. 338. 29 37.1 197.4 197.4 245.6 0.0 0.0 9. 339. 30 37.1 197.4 303.7 374.3 0.0 0.0 13. 351. 31 127.3 85.0 85.0 -42.6 63.7 63.7 21. 441. 32 127.3 85.0 85.0 -84.7 63.7 63.7 17. 442. 33 85.0 127.3 127.3 -127.0 63.7 63.7 20. 446. 34 276.2 85.0 99.2 118.6 262.3 233.8 11. 461. 35 276.2 85.0 99.2 109.4 262.3 233.8 10. 462. 36 276.2 85.0 99.2 117.4 262.3 233.8 10. 463. 37 276.2 85.0 99.2 103.8 262.3 233.8 9. 464. 38 303.7 37.1 37.1 20.0 0.0 0.0 9. 551. 39 303.7 37.1 37.1 19.3 0.0 0.0 8. 552. 40 303.7 37.1 37.1 22.1 0.0 0.0 7. 553. 41 37.1 303.7 303.7 480.9 0.0 0.0 10. 556. 42 37.1 303.7 303.7 439.1 0.0 0.0 9. 557. 43 37.1 303.7 303.7 586.9 0.0 0.0 9. 558. 44 37.1 303.7 303.7 438.3 0.0 0.0 8. 559. 45 113.2 99.2 99.2 -70.8 63.9 63.9 16. 661. 46 113.2 99.2 99.2 112.1 63.9 63.9 16. 662. 47 113.2 99.2 99.2 -57.5 63.9 63.9 15. 663. 48 99.2 113.2 113.2 76.8 63.9 63.9 15. 666. 49 99.2 113.2 113.2 91.0 63.9 63.9 15. 667. 50 99.2 113.2 113.2 91.7 63.9 63.9 15. 668. 51 99.2 113.2 113.2 -111.5 63.9 63.9 14. 669. 1 Bethanechol - synchrotron - Indexing benchmark F ------------------------------------------------------------------------------------------------------------------------ 0 TRIAL LATTICES AFTER INDEXING AND LS REFINEMENT ONLY THE FIRST 20 LINES ARE CONSIDERED FOR INDEXING LINES FIGURE BRAVAIS A B C D E F INDEXED OF MERIT LATTICE PEDIGREE VOLUME ZEROSHIFT 127.5 37.1 197.3 0.0 21.2 0.0 20. 159.5 P 351. 1036.8 0.0001 83.2 65.8 85.3 52.1 54.6 0.0 20. 6.1 P 461. 1662.1 -0.0091 49.3 37.0 86.3 0.0 8.6 0.0 20. 6.1 P 123. 2526.4 0.0143 49.2 37.0 86.3 0.0 8.6 0.0 20. 5.9 P 124. 2526.7 0.0147 81.9 65.9 85.4 52.2 54.3 0.0 20. 5.8 P 463. 1675.1 0.0022 86.9 37.3 124.5 0.0 83.6 0.0 19. 11.9 P 251. 1719.6 -0.0162 48.7 37.0 86.0 0.0 45.8 0.0 19. 8.4 P 122. 2717.0 0.0254 31.9 17.6 37.2 0.0 0.0 0.0 19. 5.9 P 118. 6923.7 -0.0049 79.4 67.1 84.7 40.0 65.6 0.0 19. 4.1 P 464. 1697.6 0.0579 86.1 37.0 197.1 0.0 16.9 0.0 18. 11.2 P 234. 1264.6 0.0174 80.5 34.2 99.8 0.0 64.5 0.0 18. 5.2 P 668. 2044.7 -0.0389 49.3 37.2 188.4 0.0 40.3 0.0 17. 16.5 P 152. 1740.1 -0.0087 48.6 37.0 300.8 0.0 6.2 0.0 17. 12.5 P 151. 1361.4 0.0297 77.1 38.1 100.6 0.0 64.0 0.0 17. 7.9 P 666. 1974.1 -0.0669 86.8 37.4 166.3 0.0 54.7 0.0 17. 7.5 P 231. 1398.9 -0.0278 79.5 34.1 99.6 0.0 64.6 0.0 17. 7.4 P 667. 2064.2 -0.0232 86.8 37.4 166.5 0.0 54.8 0.0 17. 7.0 P 233. 1395.9 -0.0336 74.4 73.9 85.2 60.2 46.7 0.0 17. 4.3 P 462. 1664.1 0.0102 28.7 84.4 63.5 0.0 6.2 0.0 17. 4.1 P 669. 2557.9 0.0172 49.2 37.1 126.0 0.0 22.3 0.0 16. 7.3 P 132. 2107.0 0.0117 77.6 21.5 113.1 0.0 63.7 0.0 16. 5.9 P 662. 2445.7 0.0065 37.6 27.5 59.3 0.0 0.0 0.0 16. 5.1 P 226. 4040.4 -0.0296 37.3 33.8 53.1 0.0 0.0 0.0 16. 4.8 P 227. 3865.0 -0.0147 24.0 12.8 299.1 0.0 0.0 0.0 16. 4.6 P 553. 3297.4 0.0495 49.4 37.2 304.1 0.0 8.4 0.0 15. 13.4 P 153. 1339.0 -0.0026 37.2 32.0 166.4 0.0 0.0 0.0 15. 7.1 P 336. 2248.4 -0.0091 49.7 37.1 170.5 0.0 22.6 0.0 15. 5.9 P 133. 1797.8 -0.0116 37.2 35.9 161.4 0.0 0.0 0.0 14. 12.8 P 339. 2153.3 -0.0087 37.3 35.9 162.0 0.0 0.0 0.0 14. 8.7 P 337. 2146.6 -0.0165 36.9 31.5 269.3 0.0 0.0 0.0 14. 7.9 P 556. 1786.0 0.0305 35.3 63.9 84.8 0.0 6.7 0.0 14. 6.3 P 663. 2292.0 0.0020 37.4 36.9 48.2 0.0 0.0 0.0 14. 6.0 P 228. 3876.7 0.0338 38.7 37.0 159.1 0.0 0.0 0.0 14. 5.9 P 338. 2095.1 0.0056 53.9 32.1 100.2 0.0 0.0 0.0 13. 6.8 P 441. 2400.7 -0.0794 53.9 32.1 100.2 0.0 0.0 0.0 13. 6.8 P 446. 2400.7 -0.0793 48.8 36.8 85.4 0.0 23.2 0.0 13. 5.6 P 121. 2596.9 0.0222 23.7 13.5 304.9 0.0 0.0 0.0 13. 4.2 P 551. 3199.5 -0.0088 86.2 37.1 113.6 0.0 3.1 0.0 12. 9.6 P 232. 1660.4 0.0074 67.1 31.7 81.2 0.0 0.0 0.0 12. 6.0 P 661. 2407.8 0.0145 49.3 37.0 198.6 0.0 46.3 0.0 11. 16.4 P 134. 1707.6 0.0053 42.5 37.1 260.0 0.0 0.0 0.0 11. 8.4 P 557. 1561.2 0.0080 42.5 37.1 260.0 0.0 0.0 0.0 11. 8.4 P 559. 1561.2 0.0080 36.9 36.7 49.3 0.0 0.0 0.0 11. 8.0 P 111. 3866.6 0.0198 0NOTES 1. *LINES INDEXED* REFERS TO THE NUMBER OF LINES FROM THE FIRST 20 OBSERVED LINES THAT HAVE BEEN ACCEPTED AS INDEXED BY THIS LATTICE, UP TO A MAXIMUM OF 20, WHICH WOULD REPRESENT COMPLETE SUCCESS. 2. *FIGURE OF MERIT* IS DEFINED AS QOBS(20)/(2*MEANDIFF*NCALC) WHERE DIFFERENCES ARE TAKEN FOR INDEXED LINES ONLY AND *NCALC* IS THE NUMBER OF LINES GENERATED UP TO Q=1.003*Q(20),REGARDLESS OF WHETHER OR NOT THEY CONTRIBUTE TO THE INDEXINGS, BUT EXCLUDING SYSTEMATIC ABSENCES DUE TO THE BRAVAIS LATTICE TYPE. IT IS CLOSELY RELATED TO M20 ,DE WOLFF(J.APPL.CRYST.1968,1972), ALLOWING FOR LESS THAN 20 SUCCESSFUL INDEXINGS. 0THE 9 BEST SOLUTIONS ARE NOW PRINTED MORE EXTENSIVELY. 0THE CHANCES FOR SOME LATTICES ARE ENHANCED. ONLY THOSE ARE PRINTED OUT. 0FOR THE LATTICES IN THE CRYSTAL SYSTEMS THAT ARE TREATED PREFERENTIALLY, THE TOLERANCE HAS BEEN DOUBLED AND TWO ROUNDS OF LEAST SQUARES ARE EXECUTED. AFTERWARDS, THESE SOLUTIONS ARE SORTED WITH THE OTHER SOLUTIONS ON LINES INDEXED AND FIGURE OF MERIT. IF YOUR PREFERRED SYSTEM DOES NOT COME OUT ON TOP THERE MIGHT BE SOMETHING AMISS WITH YOUR ASSUMPTIONS. 1 Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 1 ------------------------------------------------------------------------------------------------------------------------ 127.51 37.14 197.33 0.00 21.19 0.00 20. 159.8 6. 351. TWOTHETA D Q H K L 4.89 8.204 148.6 *OBSERVED** 4.89 8.205 148.6 0 2 0 6.14 6.532 234.4 *OBSERVED** 6.14 6.531 234.5 0 1 1 6.66 6.018 276.2 *OBSERVED** 6.66 6.019 276.1 1 2 0 6.99 5.738 303.7 *OBSERVED** 6.99 5.739 303.7 1 0 -1 7.40 5.418 340.7 *OBSERVED** 7.40 5.417 340.8 1 1 -1 7.46 5.376 346.0 *OBSERVED** 7.46 5.376 346.0 1 0 1 7.46 5.377 345.9 0 2 1 7.85 5.110 383.0 *OBSERVED** 7.85 5.109 383.2 1 1 1 8.53 4.702 452.2 *OBSERVED** 8.53 4.702 452.2 1 2 -1 8.92 4.497 494.5 *OBSERVED** 8.92 4.497 494.6 1 2 1 9.06 4.427 510.2 *OBSERVED** 9.06 4.428 510.1 2 0 0 9.25 4.337 531.6 *OBSERVED** 9.25 4.337 531.6 0 3 1 9.39 4.275 547.2 *OBSERVED** 9.39 4.275 547.2 2 1 0 9.78 4.103 594.1 *OBSERVED** 9.78 4.102 594.2 0 4 0 10.14 3.959 637.9 *OBSERVED** 10.14 3.959 637.9 1 3 -1 10.30 3.896 658.7 *OBSERVED** 10.30 3.897 658.6 2 2 0 10.47 3.834 680.3 *OBSERVED** 10.47 3.834 680.3 1 3 1 10.63 3.774 702.0 *OBSERVED** 10.64 3.774 702.2 2 1 -1 10.78 3.722 721.7 *OBSERVED** 10.78 3.722 721.7 1 4 0 11.28 3.559 789.6 *OBSERVED** 11.28 3.559 789.3 0 0 2 11.26 3.565 786.9 2 1 1 11.29 3.554 791.5 0 4 1 11.45 3.506 813.5 *OBSERVED** 11.45 3.506 813.6 2 2 -1 ZEROSHIFT IS -0.0001 DEGREES TWOTHETA THIS ZEROSHIFT WAS APPLIED TO THE CALCULATED LINES IN ORDER TO GET THE BEST FIT BETWEEN CALCULATED AND OBSERVED LINES. 0 RECIPROCAL LATTICE CONSTANTS AFTER REFINEMENT 127.51 37.14 197.33 0.00 21.19 0.00 LINES INDEXED 20. FIGURE OF MERIT159.8 LATTICE TYPE 6. PEDIGREE 351. Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 1 0LIST OF ALL OBSERVED AND CALCULATED LINES UP TO AND INCLUDING THE 20ST. IF THE TWOTHETAS DIFFER MORE THAN 0.030 DEGREES, A BLANK LINE IS INSERTED. 0 TWOTHETA D H K L Q 2.44 16.409 0 1 0 37.1 4.53 8.856 1 0 0 127.5 4.89 8.205 0 2 0 148.6 4.89 8.204 *OBSERVED 148.6 5.14 7.793 1 1 0 164.7 5.63 7.119 0 0 1 197.3 6.14 6.532 *OBSERVED 234.4 6.14 6.531 0 1 1 234.5 6.66 6.019 1 2 0 276.1 6.66 6.018 *OBSERVED 276.2 6.99 5.739 1 0 -1 303.7 6.99 5.738 *OBSERVED 303.7 7.33 5.470 0 3 0 334.2 7.40 5.418 *OBSERVED 340.7 7.40 5.417 1 1 -1 340.8 7.46 5.377 0 2 1 345.9 7.46 5.376 *OBSERVED 346.0 7.46 5.376 1 0 1 346.0 7.85 5.110 *OBSERVED 383.0 7.85 5.109 1 1 1 383.2 8.53 4.702 1 2 -1 452.2 8.53 4.702 *OBSERVED 452.2 8.62 4.654 1 3 0 461.8 8.92 4.497 *OBSERVED 494.5 8.92 4.497 1 2 1 494.6 9.06 4.428 2 0 0 510.1 9.06 4.427 *OBSERVED 510.2 9.25 4.337 0 3 1 531.6 9.25 4.337 *OBSERVED 531.6 9.39 4.275 2 1 0 547.2 9.39 4.275 *OBSERVED 547.2 9.78 4.103 *OBSERVED 594.1 9.78 4.102 0 4 0 594.2 10.14 3.959 1 3 -1 637.9 10.14 3.959 *OBSERVED 637.9 10.30 3.897 2 2 0 658.6 10.30 3.896 *OBSERVED 658.7 10.35 3.878 2 0 -1 665.0 10.47 3.834 1 3 1 680.3 10.47 3.834 *OBSERVED 680.3 10.63 3.774 *OBSERVED 702.0 10.64 3.774 2 1 -1 702.2 10.78 3.722 1 4 0 721.7 10.78 3.722 *OBSERVED 721.7 10.99 3.652 2 0 1 749.8 11.26 3.565 2 1 1 786.9 11.28 3.559 0 0 2 789.3 11.28 3.559 *OBSERVED 789.6 11.29 3.554 0 4 1 791.5 11.45 3.506 *OBSERVED 813.5 11.45 3.506 2 2 -1 813.6 0 RECIPROCAL LATTICE CONSTANTS AFTER REFINEMENT 127.51 37.14 197.33 0.00 21.19 0.00 LINES INDEXED 20. FIGURE OF MERIT159.8 LATTICE TYPE 6. PEDIGREE 351. Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 1 1 Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 2 ------------------------------------------------------------------------------------------------------------------------ 83.25 65.82 85.31 52.08 54.63 0.00 20. 6.2 6. 461. TWOTHETA D Q H K L 4.89 8.204 148.6 *OBSERVED** 4.89 8.205 148.5 -1 1 0 4.89 8.205 148.5 1 1 0 6.14 6.532 234.4 *OBSERVED** 6.16 6.506 236.3 -1 1 -1 6.66 6.018 276.2 *OBSERVED** 6.66 6.018 276.2 1 1 -2 6.99 5.738 303.7 *OBSERVED** 6.97 5.753 302.1 0 1 -2 7.40 5.418 340.7 *OBSERVED** 7.40 5.420 340.4 0 0 2 7.40 5.421 340.3 1 1 1 7.46 5.376 346.0 *OBSERVED** 7.46 5.378 345.7 -1 2 0 7.46 5.378 345.7 1 2 0 7.85 5.110 383.0 *OBSERVED** 7.83 5.120 381.5 -1 2 -1 8.53 4.702 452.2 *OBSERVED** 8.55 4.689 454.8 2 0 -2 8.53 4.704 451.8 0 2 1 8.92 4.497 494.5 *OBSERVED** 8.92 4.497 494.4 -1 1 -2 9.06 4.427 510.2 *OBSERVED** 9.06 4.427 510.2 0 1 2 9.06 4.429 509.7 2 2 -2 9.25 4.337 531.6 *OBSERVED** 9.26 4.333 532.7 1 0 2 9.39 4.275 547.2 *OBSERVED** 9.40 4.268 549.1 1 3 -1 9.78 4.103 594.1 *OBSERVED** 9.79 4.097 595.7 1 1 -3 9.79 4.099 595.2 -2 2 0 9.79 4.099 595.2 2 2 0 9.76 4.112 591.4 0 3 0 9.78 4.103 594.1 1 3 -2 10.14 3.959 637.9 *OBSERVED** 10.13 3.963 636.9 1 2 -3 10.30 3.896 658.7 *OBSERVED** 10.30 3.898 658.3 -1 3 -1 10.47 3.834 680.3 *OBSERVED** 10.48 3.831 681.4 2 1 -3 10.49 3.826 683.3 3 1 -1 10.63 3.774 702.0 *OBSERVED** 10.64 3.773 702.6 1 1 2 10.78 3.722 721.7 *OBSERVED** 10.79 3.719 723.2 3 1 -2 10.79 3.720 722.7 2 2 -3 11.28 3.559 789.6 *OBSERVED** 11.26 3.564 787.4 -3 1 1 11.25 3.568 785.6 -1 2 2 11.45 3.506 813.5 *OBSERVED** 11.45 3.505 813.8 -3 1 0 11.45 3.505 813.8 3 1 0 11.44 3.510 811.6 0 2 2 11.47 3.500 816.5 3 2 -2 11.44 3.508 812.4 -1 3 -2 ZEROSHIFT IS 0.0087 DEGREES TWOTHETA THIS ZEROSHIFT WAS APPLIED TO THE CALCULATED LINES IN ORDER TO GET THE BEST FIT BETWEEN CALCULATED AND OBSERVED LINES. 0 RECIPROCAL LATTICE CONSTANTS AFTER REFINEMENT 83.25 65.82 85.30 52.08 54.62 0.00 LINES INDEXED 20. FIGURE OF MERIT 6.1 LATTICE TYPE 6. PEDIGREE 461. Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 2 1 Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 3 ------------------------------------------------------------------------------------------------------------------------ 49.25 37.03 86.27 0.00 8.59 0.00 20. 6.1 6. 123. TWOTHETA D Q H K L 4.89 8.204 148.6 *OBSERVED** 4.89 8.192 149.0 0 2 0 6.14 6.532 234.4 *OBSERVED** 6.15 6.522 235.1 2 1 0 6.15 6.516 235.5 0 2 1 6.66 6.018 276.2 *OBSERVED** 6.67 6.017 276.2 1 2 -1 6.99 5.738 303.7 *OBSERVED** 6.97 5.757 301.7 2 0 1 7.00 5.732 304.4 2 1 -1 7.40 5.418 340.7 *OBSERVED** 7.38 5.433 338.8 2 1 1 7.46 5.376 346.0 *OBSERVED** 7.46 5.373 346.4 0 0 2 7.47 5.373 346.5 2 2 0 7.85 5.110 383.0 *OBSERVED** 7.85 5.106 383.5 0 1 2 7.86 5.103 383.9 1 3 0 8.53 4.702 452.2 *OBSERVED** 8.51 4.714 450.1 1 1 2 8.51 4.714 450.1 2 2 1 8.92 4.497 494.5 *OBSERVED** 8.92 4.496 494.8 0 2 2 9.06 4.427 510.2 *OBSERVED** 9.05 4.431 509.3 2 0 -2 9.25 4.337 531.6 *OBSERVED** 9.25 4.336 531.9 2 3 0 9.39 4.275 547.2 *OBSERVED** 9.38 4.278 546.4 2 1 -2 9.78 4.103 594.1 *OBSERVED** 9.78 4.103 594.1 3 1 1 9.77 4.106 593.1 3 2 0 9.78 4.102 594.3 0 4 0 10.14 3.959 637.9 *OBSERVED** 10.12 3.967 635.5 2 3 1 10.30 3.896 658.7 *OBSERVED** 10.29 3.899 657.7 2 2 -2 10.47 3.834 680.3 *OBSERVED** 10.47 3.834 680.2 0 3 2 10.47 3.833 680.7 0 4 1 10.63 3.774 702.0 *OBSERVED** 10.66 3.765 705.3 3 2 1 10.78 3.722 721.7 *OBSERVED** 10.78 3.723 721.4 1 4 -1 11.28 3.559 789.6 *OBSERVED** 11.28 3.558 790.0 4 0 0 11.29 3.554 791.5 2 4 0 11.45 3.506 813.5 *OBSERVED** 11.46 3.502 815.5 0 1 3 ZEROSHIFT IS -0.0144 DEGREES TWOTHETA THIS ZEROSHIFT WAS APPLIED TO THE CALCULATED LINES IN ORDER TO GET THE BEST FIT BETWEEN CALCULATED AND OBSERVED LINES. 0 RECIPROCAL LATTICE CONSTANTS AFTER REFINEMENT 49.25 37.03 86.27 0.00 8.59 0.00 LINES INDEXED 20. FIGURE OF MERIT 6.1 LATTICE TYPE 6. PEDIGREE 123. Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 3 0SOLUTION 4 IS NOT PRINTED, IT IS THE SAME AS SOLUTION 3 1 Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 5 ------------------------------------------------------------------------------------------------------------------------ 81.88 65.91 85.35 52.17 54.26 0.00 20. 5.6 6. 463. TWOTHETA D Q H K L 4.89 8.204 148.6 *OBSERVED** 4.88 8.222 147.9 -1 1 0 4.88 8.222 147.9 1 1 0 6.14 6.532 234.4 *OBSERVED** 6.15 6.518 235.4 -1 1 -1 6.66 6.018 276.2 *OBSERVED** 6.67 6.014 276.5 1 1 -2 6.99 5.738 303.7 *OBSERVED** 7.00 5.730 304.5 2 0 -1 6.98 5.744 303.1 0 1 -2 7.40 5.418 340.7 *OBSERVED** 7.41 5.411 341.6 0 0 2 7.39 5.425 339.8 1 1 1 7.46 5.376 346.0 *OBSERVED** 7.46 5.378 345.7 -1 2 0 7.46 5.378 345.7 1 2 0 7.85 5.110 383.0 *OBSERVED** 7.83 5.123 381.0 -1 2 -1 8.53 4.702 452.2 *OBSERVED** 8.53 4.703 452.1 2 0 -2 8.54 4.695 453.6 0 2 1 8.92 4.497 494.5 *OBSERVED** 8.91 4.501 493.6 -1 1 -2 9.06 4.427 510.2 *OBSERVED** 9.08 4.420 511.9 0 1 2 9.03 4.441 507.1 2 2 -2 9.25 4.337 531.6 *OBSERVED** 9.25 4.335 532.1 1 0 2 9.39 4.275 547.2 *OBSERVED** 9.41 4.264 549.9 1 3 -1 9.78 4.103 594.1 *OBSERVED** 9.80 4.093 596.9 1 1 -3 9.76 4.112 591.4 -2 2 0 9.76 4.112 591.4 2 2 0 9.78 4.105 593.5 0 3 0 9.79 4.099 595.2 1 3 -2 10.14 3.959 637.9 *OBSERVED** 10.15 3.954 639.8 2 1 1 10.14 3.959 638.1 1 2 -3 10.30 3.896 658.7 *OBSERVED** 10.31 3.893 659.8 3 0 -1 10.30 3.897 658.4 -1 3 -1 10.47 3.834 680.3 *OBSERVED** 10.45 3.841 677.8 0 1 -3 10.46 3.836 679.7 2 1 -3 10.47 3.832 681.0 -2 2 -1 10.63 3.774 702.0 *OBSERVED** 10.64 3.773 702.3 1 1 2 10.78 3.722 721.7 *OBSERVED** 10.76 3.729 719.0 0 2 -3 10.78 3.724 721.0 2 2 -3 11.28 3.559 789.6 *OBSERVED** 11.26 3.564 787.4 -1 2 2 11.45 3.506 813.5 *OBSERVED** 11.45 3.505 814.0 0 2 2 11.44 3.509 812.3 -1 3 -2 11.43 3.511 811.2 1 3 -3 ZEROSHIFT IS -0.0021 DEGREES TWOTHETA THIS ZEROSHIFT WAS APPLIED TO THE CALCULATED LINES IN ORDER TO GET THE BEST FIT BETWEEN CALCULATED AND OBSERVED LINES. 0 RECIPROCAL LATTICE CONSTANTS AFTER REFINEMENT 81.91 65.90 85.35 52.18 54.27 0.00 LINES INDEXED 20. FIGURE OF MERIT 5.6 LATTICE TYPE 6. PEDIGREE 463. Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 5 1 Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 6 ------------------------------------------------------------------------------------------------------------------------ 86.85 37.23 124.52 0.00 83.56 0.00 19. 14.3 6. 251. TWOTHETA D Q H K L 4.89 8.204 148.6 *OBSERVED** 4.88 8.217 148.1 0 2 0 6.14 6.532 234.4 *OBSERVED** 6.14 6.527 234.8 1 2 0 6.66 6.018 276.2 *OBSERVED** 6.66 6.023 275.6 1 2 -1 6.99 5.738 303.7 *OBSERVED** 6.99 5.739 303.6 2 0 -1 7.40 5.418 340.7 *OBSERVED** 7.40 5.417 340.8 2 1 -1 7.46 5.376 346.0 *OBSERVED** 7.46 5.375 346.1 2 0 0 7.85 5.110 383.0 *OBSERVED** 7.85 5.108 383.3 2 1 0 8.53 4.702 452.2 *OBSERVED** 8.54 4.695 453.6 1 1 -2 8.53 4.702 452.3 2 2 -1 8.92 4.497 494.5 *OBSERVED** 8.94 4.487 496.6 0 0 2 8.92 4.495 494.8 2 2 0 9.06 4.427 510.2 *OBSERVED** 9.06 4.429 509.7 2 0 -2 9.25 4.337 531.6 *OBSERVED** 9.27 4.328 533.8 0 1 2 9.39 4.275 547.2 *OBSERVED** 9.38 4.276 546.9 2 1 -2 9.78 4.103 594.1 *OBSERVED** 9.78 4.103 594.1 0 4 0 10.14 3.959 637.9 *OBSERVED** 10.13 3.961 637.3 2 0 1 10.14 3.958 638.2 2 3 -1 10.30 3.896 658.7 *OBSERVED** 10.30 3.897 658.4 2 2 -2 10.47 3.834 680.3 *OBSERVED** 10.47 3.833 680.7 2 3 0 10.47 3.832 680.8 1 4 0 10.63 3.774 702.0 *OBSERVED** NOT INDEXED 10.78 3.722 721.7 *OBSERVED** 10.76 3.731 718.5 0 4 1 10.78 3.722 721.7 1 4 -1 11.28 3.559 789.6 *OBSERVED** 11.26 3.564 787.4 1 1 2 11.25 3.567 786.1 2 2 1 11.45 3.506 813.5 *OBSERVED** 11.45 3.506 813.7 3 1 -2 11.47 3.499 816.9 3 1 0 ZEROSHIFT IS 0.0126 DEGREES TWOTHETA THIS ZEROSHIFT WAS APPLIED TO THE CALCULATED LINES IN ORDER TO GET THE BEST FIT BETWEEN CALCULATED AND OBSERVED LINES. 0 RECIPROCAL LATTICE CONSTANTS AFTER REFINEMENT 86.82 37.23 124.52 0.00 83.55 0.00 LINES INDEXED 19. FIGURE OF MERIT 16.8 LATTICE TYPE 6. PEDIGREE 251. Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 6 1 Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 7 ------------------------------------------------------------------------------------------------------------------------ 48.75 36.98 86.11 0.00 45.86 0.00 19. 11.0 6. 122. TWOTHETA D Q H K L 4.89 8.204 148.6 *OBSERVED** 4.90 8.186 149.2 0 2 0 6.14 6.532 234.4 *OBSERVED** 6.13 6.542 233.6 2 1 0 6.16 6.514 235.7 0 2 1 6.66 6.018 276.2 *OBSERVED** NOT INDEXED 6.99 5.738 303.7 *OBSERVED** 6.98 5.742 303.3 1 0 -2 7.40 5.418 340.7 *OBSERVED** 7.40 5.420 340.4 1 1 -2 7.39 5.429 339.3 2 2 -1 7.46 5.376 346.0 *OBSERVED** 7.46 5.373 346.4 0 0 2 7.45 5.384 344.9 2 2 0 7.85 5.110 383.0 *OBSERVED** 7.86 5.106 383.5 0 1 2 7.86 5.105 383.7 1 3 0 8.53 4.702 452.2 *OBSERVED** 8.53 4.705 451.7 1 2 -2 8.92 4.497 494.5 *OBSERVED** 8.92 4.496 494.8 0 2 2 9.06 4.427 510.2 *OBSERVED** 9.06 4.426 510.5 3 0 -2 9.25 4.337 531.6 *OBSERVED** 9.24 4.342 530.3 2 3 0 9.39 4.275 547.2 *OBSERVED** 9.39 4.274 547.5 3 1 -2 9.78 4.103 594.1 *OBSERVED** 9.78 4.102 594.4 0 4 0 10.14 3.959 637.9 *OBSERVED** 10.12 3.967 635.5 1 2 2 10.13 3.962 637.0 1 3 -2 10.30 3.896 658.7 *OBSERVED** 10.30 3.896 658.7 3 2 -2 10.47 3.834 680.3 *OBSERVED** 10.47 3.835 680.1 0 3 2 10.47 3.833 680.6 0 4 1 10.49 3.825 683.5 1 4 -1 10.63 3.774 702.0 *OBSERVED** 10.64 3.774 702.3 3 1 1 10.78 3.722 721.7 *OBSERVED** 10.79 3.720 722.5 4 1 -1 10.79 3.719 723.0 3 3 -1 11.28 3.559 789.6 *OBSERVED** 11.28 3.558 789.7 2 4 0 11.45 3.506 813.5 *OBSERVED** 11.46 3.503 815.0 0 1 3 11.45 3.506 813.4 3 2 1 ZEROSHIFT IS -0.0192 DEGREES TWOTHETA THIS ZEROSHIFT WAS APPLIED TO THE CALCULATED LINES IN ORDER TO GET THE BEST FIT BETWEEN CALCULATED AND OBSERVED LINES. 0 RECIPROCAL LATTICE CONSTANTS AFTER REFINEMENT 48.77 37.00 86.17 0.00 45.88 0.00 LINES INDEXED 19. FIGURE OF MERIT 11.0 LATTICE TYPE 6. PEDIGREE 122. Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 7 1 Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 8 ------------------------------------------------------------------------------------------------------------------------ 31.86 17.60 37.19 0.00 0.00 0.00 19. 6.4 6. 118. TWOTHETA D Q H K L 4.89 8.204 148.6 *OBSERVED** 4.89 8.206 148.5 0 0 2 6.14 6.532 234.4 *OBSERVED** 6.14 6.527 234.7 2 2 1 6.66 6.018 276.2 *OBSERVED** 6.66 6.021 275.8 2 0 2 6.99 5.738 303.7 *OBSERVED** 6.99 5.736 304.0 3 1 0 7.40 5.418 340.7 *OBSERVED** 7.41 5.414 341.1 3 1 1 7.38 5.434 338.6 1 3 2 7.46 5.376 346.0 *OBSERVED** 7.46 5.375 346.2 2 2 2 7.85 5.110 383.0 *OBSERVED** 7.86 5.105 383.7 1 1 3 8.53 4.702 452.2 *OBSERVED** 8.53 4.700 452.6 3 1 2 8.92 4.497 494.5 *OBSERVED** 8.90 4.506 492.6 0 3 3 9.06 4.427 510.2 *OBSERVED** 9.05 4.431 509.3 4 0 0 9.05 4.434 508.6 1 5 1 9.25 4.337 531.6 *OBSERVED** 9.25 4.335 532.0 2 2 3 9.39 4.275 547.2 *OBSERVED** 9.38 4.278 546.5 4 0 1 9.78 4.103 594.1 *OBSERVED** 9.78 4.101 594.5 0 0 4 9.77 4.105 593.4 3 3 2 10.14 3.959 637.9 *OBSERVED** 10.14 3.957 638.5 3 1 3 10.30 3.896 658.7 *OBSERVED** 10.29 3.898 658.0 4 0 2 10.47 3.834 680.3 *OBSERVED** NOT INDEXED 10.63 3.774 702.0 *OBSERVED** 10.66 3.767 704.8 4 3 1 10.63 3.774 702.1 1 6 1 10.78 3.722 721.7 *OBSERVED** 10.78 3.722 721.9 2 0 4 11.28 3.559 789.6 *OBSERVED** 11.30 3.553 792.3 2 2 4 11.29 3.556 790.8 4 4 0 11.45 3.506 813.5 *OBSERVED** 11.45 3.506 813.5 5 1 0 11.47 3.500 816.3 4 3 2 11.45 3.506 813.6 1 6 2 ZEROSHIFT IS 0.0043 DEGREES TWOTHETA THIS ZEROSHIFT WAS APPLIED TO THE CALCULATED LINES IN ORDER TO GET THE BEST FIT BETWEEN CALCULATED AND OBSERVED LINES. 0 RECIPROCAL LATTICE CONSTANTS AFTER REFINEMENT 31.86 17.60 37.19 0.00 0.00 0.00 LINES INDEXED 19. FIGURE OF MERIT 6.4 LATTICE TYPE 6. PEDIGREE 118. Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 8 1 Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 9 ------------------------------------------------------------------------------------------------------------------------ 79.43 67.03 84.77 39.87 65.64 0.00 19. 5.0 6. 464. TWOTHETA D Q H K L 4.89 8.204 148.6 *OBSERVED** 4.91 8.169 149.9 -1 1 0 4.91 8.169 149.9 1 1 0 6.14 6.532 234.4 *OBSERVED** 6.14 6.536 234.1 1 0 1 6.66 6.018 276.2 *OBSERVED** 6.66 6.021 275.8 2 0 -1 6.68 6.000 277.8 0 2 -1 6.99 5.738 303.7 *OBSERVED** 6.98 5.743 303.2 2 1 -1 7.40 5.418 340.7 *OBSERVED** 7.42 5.408 341.9 1 1 1 7.46 5.376 346.0 *OBSERVED** 7.44 5.390 344.3 0 0 2 7.85 5.110 383.0 *OBSERVED** 7.86 5.106 383.5 -2 1 1 8.53 4.702 452.2 *OBSERVED** 8.53 4.702 452.3 -1 2 1 8.54 4.695 453.6 0 2 -2 8.92 4.497 494.5 *OBSERVED** 8.90 4.508 492.0 0 1 2 9.06 4.427 510.2 *OBSERVED** 9.05 4.432 509.1 2 2 -2 9.25 4.337 531.6 *OBSERVED** NOT INDEXED 9.39 4.275 547.2 *OBSERVED** 9.39 4.274 547.5 -2 1 2 9.78 4.103 594.1 *OBSERVED** 9.77 4.108 592.6 -2 2 0 9.77 4.108 592.6 2 2 0 10.14 3.959 637.9 *OBSERVED** 10.16 3.949 641.3 2 1 -3 10.13 3.963 636.9 3 1 -1 10.30 3.896 658.7 *OBSERVED** 10.30 3.897 658.4 1 3 -2 10.47 3.834 680.3 *OBSERVED** 10.48 3.830 681.6 1 2 -3 10.63 3.774 702.0 *OBSERVED** 10.65 3.769 703.9 1 1 2 10.78 3.722 721.7 *OBSERVED** 10.79 3.721 722.3 3 0 0 10.75 3.732 717.8 0 1 -3 10.79 3.721 722.3 -1 2 2 10.79 3.719 723.2 2 2 -3 10.78 3.724 720.9 -1 3 -1 11.28 3.559 789.6 *OBSERVED** 11.28 3.559 789.7 -3 1 0 11.28 3.559 789.7 3 1 0 11.45 3.506 813.5 *OBSERVED** 11.46 3.503 814.8 -3 1 2 11.46 3.502 815.5 0 3 1 ZEROSHIFT IS -0.0558 DEGREES TWOTHETA THIS ZEROSHIFT WAS APPLIED TO THE CALCULATED LINES IN ORDER TO GET THE BEST FIT BETWEEN CALCULATED AND OBSERVED LINES. 0 RECIPROCAL LATTICE CONSTANTS AFTER REFINEMENT 79.43 66.99 84.81 39.83 65.63 0.00 LINES INDEXED 19. FIGURE OF MERIT 5.1 LATTICE TYPE 6. PEDIGREE 464. Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 9 1 Bethanechol - synchrotron - Indexing benchmark F ------------------------------------------------------------------------------------------------------------------------ THE 9 MOST PROBABLE SOLUTIONS LINES FIGURE OF BRAVAIS Q(A) Q(B) Q(C) Q(D) Q(E) Q(F) INDEXED MERIT PEDIGREE LATTICE ZEROSHIFT 127.51 37.14 197.33 0.00 21.19 0.00 20. 159.8 351. P 0.0001 86.82 37.23 124.52 0.00 83.55 0.00 19. 16.8 251. P -0.0126 83.25 65.82 85.30 52.08 54.62 0.00 20. 6.1 461. P -0.0087 49.25 37.03 86.27 0.00 8.59 0.00 20. 6.1 123. P 0.0144 49.25 37.03 86.27 0.00 8.59 0.00 20. 5.9 124. P 0.0147 81.91 65.90 85.35 52.18 54.27 0.00 20. 5.6 463. P 0.0021 48.77 37.00 86.17 0.00 45.88 0.00 19. 11.0 122. P 0.0192 31.86 17.60 37.19 0.00 0.00 0.00 19. 6.4 118. P -0.0043 79.43 66.99 84.81 39.83 65.63 0.00 19. 5.1 464. P 0.0558 THE DIRECT CONSTANTS OF THESE LATTICES A B C ALFA BETA GAMMA VOLUME 8.876 16.409 7.135 90.000 93.829 90.000 1036.78 11.720 16.390 9.786 90.000 113.689 90.000 1721.33 11.680 13.252 12.305 111.551 110.221 82.706 1662.29 14.281 16.433 10.790 90.000 93.779 90.000 2526.51 14.281 16.434 10.790 90.000 93.780 90.000 2526.75 11.778 13.247 12.306 111.578 110.253 82.686 1675.01 15.310 16.440 11.518 90.000 110.727 90.000 2711.51 17.716 23.836 16.398 90.000 90.000 90.000 6924.76 12.329 12.760 12.372 106.754 114.489 83.137 1695.99 0 **** ATTENTION **** 1. ANY *SOLUTION* WITH A FIGURE OF MERIT LESS THAN 4.0 IS WORTHLESS AND SHOULD BE REJECTED RIGHT AWAY. 2. ANY *SOLUTION*THAT LEAVES MORE THAN TWO VERY WEAK LINES UNEXPLAINED IS WORTHLESS. HOWEVER, IF THE FIGURE OF MERIT IS GREATER THAN 10.0 IT MIGHT BE WORTHWHILE TO EXAMINE THE INPUT DATA AND THE *SOLUTION* MORE CLOSELY. 3. EVEN *SOLUTIONS* THAT INDEX ALL LINES WITH A FIGURE OF MERIT GREATER THAN 10.0 SHOULD NOT BE ACCEPTED UNCRITICALLY WITHOUT FURTHER INVESTIGATION ********************************************************************* * * * THIS PROGRAM GIVES A NUMBER OF SUGGESTIONS THAT MAY HELP YOU TO * * FIND THE UNIT CELL THAT EXPLAINS YOUR EXPERIMENTAL DATA. HOWEVER * * * * WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW * * W W * * W IT IS ENTIRELY THE USERS RESPONSIBILITY TO DECIDE W * * W WHETHER ANY OF THE SUGGESTED UNIT CELLS IS THE W * * W CORRECT CELL. W * * W W * * WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW * * * ********************************************************************* 0Bethanechol - synchrotron - Indexing benchmark F 1 Bethanechol - synchrotron - Indexing benchmark F ------------------------------------------------------------------------------------------------------------------------ 0THE BEST SOLUTION IS NOW USED TO TRY AND INDEX ALL LINES. 0TWO CYCLES OF REFINEMENT WITH ALL LINES HAVE BEEN CARRIED OUT. THE FIGURE OF MERIT IS 159.8 THE NUMBER OF UNINDEXED LINES AMONG THE FIRST 20 INDEXED LINES IS 0=X20 THE NUMBER OF LINES CALCULATED UP TO THE 20ST. INDEXED LINE IS 31=N20 THE TOTAL NUMBER OF LINES CALCULATED IS 31 0LIST OF ALL OBSERVED AND CALCULATED LINES UP TO AND INCLUDING THE 20ST. IF THE TWOTHETAS DIFFER MORE THAN 0.030 DEGREES, A BLANK LINE IS INSERTED. 0 TWOTHETA D H K L Q 2.44 16.409 0 1 0 37.1 4.53 8.856 1 0 0 127.5 4.89 8.205 0 2 0 148.6 4.89 8.204 *OBSERVED 148.6 5.14 7.793 1 1 0 164.7 5.63 7.119 0 0 1 197.3 6.14 6.532 *OBSERVED 234.4 6.14 6.531 0 1 1 234.5 6.66 6.019 1 2 0 276.1 6.66 6.018 *OBSERVED 276.2 6.99 5.739 1 0 -1 303.7 6.99 5.738 *OBSERVED 303.7 7.33 5.470 0 3 0 334.2 7.40 5.418 *OBSERVED 340.7 7.40 5.417 1 1 -1 340.8 7.46 5.377 0 2 1 345.9 7.46 5.376 *OBSERVED 346.0 7.46 5.376 1 0 1 346.0 7.85 5.110 *OBSERVED 383.0 7.85 5.109 1 1 1 383.2 8.53 4.702 1 2 -1 452.2 8.53 4.702 *OBSERVED 452.2 8.62 4.654 1 3 0 461.8 8.92 4.497 *OBSERVED 494.5 8.92 4.497 1 2 1 494.6 9.06 4.428 2 0 0 510.1 9.06 4.427 *OBSERVED 510.2 9.25 4.337 0 3 1 531.6 9.25 4.337 *OBSERVED 531.6 9.39 4.275 2 1 0 547.2 9.39 4.275 *OBSERVED 547.2 9.78 4.103 *OBSERVED 594.1 9.78 4.102 0 4 0 594.2 10.14 3.959 1 3 -1 637.9 10.14 3.959 *OBSERVED 637.9 10.30 3.897 2 2 0 658.6 10.30 3.896 *OBSERVED 658.7 10.35 3.878 2 0 -1 665.0 10.47 3.834 1 3 1 680.3 10.47 3.834 *OBSERVED 680.3 10.63 3.774 *OBSERVED 702.0 10.64 3.774 2 1 -1 702.2 10.78 3.722 1 4 0 721.7 10.78 3.722 *OBSERVED 721.7 10.99 3.652 2 0 1 749.8 11.26 3.565 2 1 1 786.9 11.28 3.559 0 0 2 789.3 11.28 3.559 *OBSERVED 789.6 11.29 3.554 0 4 1 791.5 11.45 3.506 *OBSERVED 813.5 11.45 3.506 2 2 -1 813.6 THE DIRECT CONSTANTS OF THESE LATTICES A B C ALFA BETA GAMMA VOLUME 8.876 16.409 7.135 90.000 93.829 90.000 1036.78 0END OF INPUT, NORMAL END OF PROGRAM