Operator: A. Le Bail February 2004 Program: ITO13 Bethanechol (D8 - pressed) - Indexing benchmark E 9009 1 1 1 1.54056 1.00 0. 10. 10.765 13.522 14.690 15.398 16.336 16.453 17.312 18.828 19.699 20.031 20.752 21.641 22.414 22.788 23.152 23.528 23.872 24.970 25.365 25.549 0. END 1THIS PROGRAM TRIES TO FIND THE UNIT CELL FROM THE POWDER PATTERN OF Bethanechol (D8 - pressed) - Indexing benchmark E 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 1.5406 0THE INPUT CONSISTED OF THE FOLLOWING 20 LINES 10.765 13.522 14.690 15.398 16.336 16.453 17.312 18.828 19.699 20.031 20.752 21.641 22.414 22.788 23.152 23.528 23.872 24.970 25.365 25.549 0THE INPUT CONSISTED OF + TWO THETAS. 0THE WAVELENGTH IS 1.5406 0THE NUMBER OF LINES THAT WILL BE USED IS 20 0THE INPUT LEADS TO THE FOLLOWING Q-VALUES 148.3 233.6 275.5 302.5 340.2 345.1 381.8 450.9 493.2 509.8 546.7 594.0 636.6 657.8 678.7 700.6 720.9 787.7 812.4 824.0 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 0.017 DEGREES TWO THETA * ************************************************** 0Q-VALUES WILL BE CONSIDERED TO BE EQUAL WHEN THEY DIFFER LESS THAN 0.6 0THE LOWER LIMIT FOR THE VALUES OF A,B,C IS 8.72 THE MAXIMUM EDGE OF THE UNIT CELL IS 33.9 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 0.010 DEGREES. ************************************************ * THE OVERALL TOLERANCE IS CHANGED INTO 0.010 * ************************************************ 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 (D8 - pressed) - Indexing benchmark E ------------------------------------------------------------------------------------------------------------------------ 0ZONES SELECTED FOR FURTHER REFINEMENT NEWNR A B FMAAS QUALITY OLDNR CENTER NOBS NCALC ZEROSHIFT 1 37.1 344.9 0.0 119932272.0 23. 0. 3. 3. 0.0000 2 99.1 112.7 63.7 67483192.0 11. 0. 2. 5. 0.0000 3 85.1 126.9 63.5 18351920.0 13. 0. 2. 5. 0.0000 4 233.7 275.5 127.4 7328596.5 32. 0. 1. 1. 0.0000 5 58.4 68.9 0.0 6773168.5 31. 0. 3. 6. 0.0000 6 85.0 148.5 0.0 2125631.5 9. 0. 2. 3. 0.0000 7 37.1 302.9 0.0 2073592.1 21. 0. 2. 3. 0.0000 8 233.7 275.6 169.2 2029733.9 33. 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 (D8 - pressed) - Indexing benchmark E ------------------------------------------------------------------------------------------------------------------------ 0ZONES AFTER REFINEMENT ON TWOTHETA, ONLY THE ZEROSHIFT IS USED NEWNR A B FMAAS QUALITY OLDNR CENTER NOBS NCALC ZEROSHIFT 1 37.1 344.9 0.0 119932272.0 23. 0. 3. 3. 0.0000 2 99.1 112.7 63.7 67483192.0 11. 0. 2. 5. 0.0000 3 85.1 126.9 63.5 18351920.0 13. 0. 2. 5. 0.0000 4 233.7 275.5 127.4 7328596.5 32. 0. 1. 1. 0.0000 5 58.4 68.9 0.0 6773168.5 31. 0. 3. 6. 0.0000 6 85.0 148.5 0.0 2125631.5 9. 0. 2. 3. 0.0000 7 37.1 302.9 0.0 2073592.1 21. 0. 2. 3. 0.0000 8 233.7 275.6 169.2 2029733.9 33. 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 (D8 - pressed) - Indexing benchmark E ------------------------------------------------------------------------------------------------------------------------ POSSIBLE LATTICES BASED ON THE ABOVE COMBINATION OF ZONES SERIAL A B C D E F HITS PEDIGREE 1 344.9 37.1 37.1 10.2 0.0 0.0 8. 111. 2 344.9 37.1 37.1 37.9 0.0 0.0 7. 112. 3 37.1 344.9 344.9 605.9 0.0 0.0 11. 116. 4 37.1 344.9 344.9 522.6 0.0 0.0 9. 117. 5 37.1 344.9 344.9 530.9 0.0 0.0 9. 118. 6 37.1 344.9 344.9 542.0 0.0 0.0 9. 119. 7 381.8 37.1 233.7 -73.9 339.9 74.2 10. 141. 8 381.8 37.1 233.7 -147.3 339.9 74.2 7. 142. 9 381.8 37.1 233.7 -123.9 339.9 74.2 7. 143. 10 112.7 99.1 99.1 112.2 63.7 63.7 16. 221. 11 112.7 99.1 99.1 -57.6 63.7 63.7 15. 222. 12 112.7 99.1 99.1 47.9 63.7 63.7 15. 223. 13 112.7 99.1 99.1 79.1 63.7 63.7 15. 224. 14 99.1 112.7 112.7 -111.5 63.7 63.7 16. 226. 15 99.1 112.7 112.7 128.8 63.7 63.7 15. 227. 16 99.1 112.7 112.7 -16.1 63.7 63.7 14. 228. 17 99.1 112.7 112.7 -110.5 63.7 63.7 13. 229. 18 275.5 99.1 85.1 118.6 233.6 261.9 11. 231. 19 275.5 99.1 85.1 117.1 233.6 261.9 10. 232. 20 275.5 99.1 85.1 118.0 233.6 261.9 10. 233. 21 275.5 99.1 85.1 88.7 233.6 261.9 9. 234. 22 275.5 99.1 233.7 -44.1 127.4 261.9 9. 241. 23 275.5 99.1 233.7 197.3 127.4 261.9 8. 242. 24 275.5 99.1 233.7 -43.3 127.4 261.9 7. 243. 25 275.5 99.1 233.7 129.6 127.4 261.9 7. 244. 26 148.3 99.1 85.0 -87.4 0.0 134.5 10. 261. 27 148.3 99.1 85.0 -86.5 0.0 134.5 10. 262. 28 148.3 99.1 85.0 -50.3 0.0 134.5 10. 263. 29 148.3 99.1 85.0 -128.3 0.0 134.5 9. 264. 30 126.9 85.1 85.1 -42.8 63.5 63.5 21. 331. 31 126.9 85.1 85.1 -84.8 63.5 63.5 17. 332. 32 126.9 85.1 85.1 -43.5 63.5 63.5 17. 333. 33 85.1 126.9 126.9 -126.4 63.5 63.5 20. 336. 34 275.5 85.1 233.7 -149.4 127.4 233.6 9. 341. 35 275.5 85.1 233.7 -170.0 127.4 233.6 8. 342. 36 127.1 85.1 58.4 21.1 116.7 63.5 13. 351. 37 127.1 85.1 58.4 36.3 116.7 63.5 13. 352. 38 127.1 85.1 58.4 -30.9 116.7 63.5 12. 353. 39 127.1 85.1 58.4 -59.2 116.7 63.5 11. 354. 40 85.0 126.9 148.5 -189.3 0.0 63.5 12. 361. 41 85.0 126.9 148.5 -105.5 0.0 63.5 12. 362. 42 85.0 126.9 148.5 -41.8 0.0 63.5 12. 363. 43 85.0 126.9 148.5 -211.8 0.0 63.5 11. 364. 44 275.5 233.7 233.7 -359.5 127.4 127.4 12. 441. 45 275.5 233.7 233.7 -339.6 127.4 127.4 12. 442. 46 275.5 233.7 233.7 -413.2 127.4 127.4 9. 443. 47 233.7 275.5 275.5 -443.8 127.4 127.4 12. 446. 48 233.7 275.5 275.5 403.6 127.4 127.4 10. 447. 49 233.7 275.5 275.5 -369.0 127.4 127.4 9. 448. 50 233.6 275.5 85.0 234.2 170.1 127.4 10. 461. 51 233.6 275.5 85.0 -233.8 170.1 127.4 9. 462. 52 233.6 275.5 85.0 -20.8 170.1 127.4 9. 463. 53 68.9 58.4 58.4 9.9 0.0 0.0 16. 551. 54 68.9 58.4 58.4 10.9 0.0 0.0 14. 552. 55 68.9 58.4 58.4 46.7 0.0 0.0 14. 553. 56 58.4 68.9 68.9 0.0 0.0 0.0 12. 556. 57 148.5 85.0 85.0 42.2 0.0 0.0 14. 661. 58 148.5 85.0 85.0 62.1 0.0 0.0 12. 662. 59 85.0 148.5 148.5 0.0 0.0 0.0 10. 666. 1 Bethanechol (D8 - pressed) - Indexing benchmark E ------------------------------------------------------------------------------------------------------------------------ 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 37.1 196.8 0.0 21.1 0.0 18. 57.2 P 141. 1038.1 -0.0123 69.0 58.5 85.1 21.2 42.4 0.0 15. 23.3 P 351. 1798.7 -0.0139 31.2 30.3 69.0 14.9 14.8 3.1 15. 9.3 P 354. 4027.4 -0.0127 85.1 37.1 238.6 0.0 21.1 0.0 13. 97.8 P 463. 1155.2 -0.0020 77.6 21.2 91.5 0.0 20.8 0.0 12. 23.4 P 262. 2596.4 0.0106 82.8 65.6 85.2 51.8 54.9 0.0 12. 22.9 P 231. 1671.4 -0.0072 81.0 67.1 84.9 53.0 53.4 0.0 12. 21.4 P 232. 1673.7 0.0080 69.8 56.0 85.2 41.9 42.0 -22.9 12. 19.8 P 264. 1974.6 -0.0154 68.9 58.3 84.9 36.3 27.4 0.0 12. 18.9 P 352. 1802.7 -0.0008 82.2 66.3 85.0 52.0 54.4 0.0 12. 17.3 P 233. 1669.7 -0.0046 148.5 85.0 127.1 63.7 42.2 0.0 11. 62.0 P 363. 840.2 -0.0035 96.5 85.1 110.7 82.7 58.7 82.7 11. 35.8 P 261. 1311.1 -0.0021 31.9 26.6 69.0 0.0 0.0 0.0 11. 26.2 P 552. 4133.9 -0.0117 28.5 84.3 63.8 0.0 6.7 0.0 11. 24.0 P 226. 2562.7 0.0057 95.4 52.8 85.0 25.2 81.3 0.0 11. 22.2 P 234. 1751.3 0.0042 69.0 15.8 121.9 10.6 42.4 0.0 11. 20.8 P 364. 2839.6 0.0115 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 (D8 - pressed) - Indexing benchmark E SOLUTION NR 1 ------------------------------------------------------------------------------------------------------------------------ 127.48 37.14 196.80 0.00 21.12 0.00 19. 54.6 6. 141. TWOTHETA D Q H K L 10.77 8.212 148.3 *OBSERVED** 10.76 8.213 148.2 0 2 0 13.52 6.543 233.6 *OBSERVED** 13.52 6.543 233.6 0 1 1 14.69 6.025 275.5 *OBSERVED** 14.69 6.024 275.6 1 2 0 15.40 5.750 302.5 *OBSERVED** 15.40 5.747 302.7 1 0 -1 16.34 5.422 340.2 *OBSERVED** 16.33 5.425 339.8 1 1 -1 16.45 5.383 345.1 *OBSERVED** 16.45 5.384 344.9 1 0 1 16.45 5.385 344.9 0 2 1 17.31 5.118 381.8 *OBSERVED** 17.32 5.116 382.0 1 1 1 18.83 4.709 450.9 *OBSERVED** 18.83 4.708 451.2 1 2 -1 19.70 4.503 493.2 *OBSERVED** 19.70 4.502 493.4 1 2 1 20.03 4.429 509.8 *OBSERVED** 20.02 4.431 509.4 2 0 0 20.75 4.277 546.7 *OBSERVED** 20.75 4.278 546.5 2 1 0 21.64 4.103 594.0 *OBSERVED** 21.63 4.104 593.6 0 4 0 22.41 3.963 636.6 *OBSERVED** 22.42 3.963 636.8 1 3 -1 22.79 3.899 657.8 *OBSERVED** 22.79 3.899 657.8 2 2 0 23.15 3.839 678.7 *OBSERVED** 23.16 3.838 679.0 1 3 1 23.53 3.778 700.6 *OBSERVED** 23.53 3.777 701.0 2 1 -1 23.87 3.724 720.9 *OBSERVED** 23.87 3.724 721.0 1 4 0 24.97 3.563 787.7 *OBSERVED** NOT INDEXED 25.36 3.508 812.4 *OBSERVED** 25.36 3.509 812.3 2 2 -1 25.55 3.484 824.0 *OBSERVED** 25.54 3.484 823.6 0 1 2 ZEROSHIFT IS 0.0111 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 127.48 37.14 196.80 0.00 21.12 0.00 LINES INDEXED 19. FIGURE OF MERIT 57.3 LATTICE TYPE 6. PEDIGREE 141. Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 1 0LIST OF ALL OBSERVED AND CALCULATED LINES UP TO AND INCLUDING THE 20ST. IF THE TWOTHETAS DIFFER MORE THAN 0.010 DEGREES, A BLANK LINE IS INSERTED. 0 TWOTHETA D H K L Q 5.37 16.444 0 1 0 37.0 9.97 8.867 1 0 0 127.2 10.76 8.213 0 2 0 148.2 10.77 8.212 *OBSERVED 148.3 11.33 7.802 1 1 0 164.3 12.40 7.135 0 0 1 196.4 13.52 6.543 0 1 1 233.6 13.52 6.543 *OBSERVED 233.6 14.69 6.025 *OBSERVED 275.5 14.69 6.024 1 2 0 275.6 15.40 5.750 *OBSERVED 302.5 15.40 5.747 1 0 -1 302.7 16.18 5.474 0 3 0 333.8 16.33 5.425 1 1 -1 339.8 16.34 5.422 *OBSERVED 340.2 16.45 5.385 0 2 1 344.9 16.45 5.384 1 0 1 344.9 16.45 5.383 *OBSERVED 345.1 17.31 5.118 *OBSERVED 381.8 17.32 5.116 1 1 1 382.0 18.83 4.709 *OBSERVED 450.9 18.83 4.708 1 2 -1 451.2 19.04 4.657 1 3 0 461.2 19.70 4.503 *OBSERVED 493.2 19.70 4.502 1 2 1 493.4 20.02 4.431 2 0 0 509.4 20.03 4.429 *OBSERVED 509.8 20.44 4.342 0 3 1 530.5 20.75 4.278 2 1 0 546.5 20.75 4.277 *OBSERVED 546.7 21.63 4.104 0 4 0 593.6 21.64 4.103 *OBSERVED 594.0 22.41 3.963 *OBSERVED 636.6 22.42 3.963 1 3 -1 636.8 22.79 3.899 *OBSERVED 657.8 22.79 3.899 2 2 0 657.8 22.89 3.881 2 0 -1 663.8 23.15 3.839 *OBSERVED 678.7 23.16 3.838 1 3 1 679.0 23.53 3.778 *OBSERVED 700.6 23.53 3.777 2 1 -1 701.0 23.87 3.724 *OBSERVED 720.9 23.87 3.724 1 4 0 721.0 24.33 3.656 2 0 1 748.3 24.93 3.568 2 1 1 785.4 24.95 3.566 0 0 2 786.5 24.97 3.563 *OBSERVED 787.7 XXXXXXXX 25.01 3.557 0 4 1 790.3 25.36 3.509 2 2 -1 812.3 25.36 3.508 *OBSERVED 812.4 25.54 3.484 0 1 2 823.6 25.55 3.484 *OBSERVED 824.0 0 RECIPROCAL LATTICE CONSTANTS AFTER REFINEMENT 127.48 37.14 196.80 0.00 21.12 0.00 LINES INDEXED 19. FIGURE OF MERIT 57.3 LATTICE TYPE 6. PEDIGREE 141. Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 1 1 Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 2 ------------------------------------------------------------------------------------------------------------------------ 68.99 58.45 85.10 21.20 42.43 0.00 15. 23.0 6. 351. TWOTHETA D Q H K L 10.77 8.212 148.3 *OBSERVED** 10.77 8.206 148.5 1 1 -1 13.52 6.543 233.6 *OBSERVED** 13.51 6.547 233.3 -1 1 -1 13.51 6.547 233.3 0 2 0 14.69 6.025 275.5 *OBSERVED** 14.70 6.023 275.7 2 0 -1 14.69 6.026 275.4 2 0 0 14.70 6.023 275.7 1 1 1 15.40 5.750 302.5 *OBSERVED** 15.39 5.752 302.2 -1 2 0 15.40 5.750 302.5 1 2 -1 15.39 5.752 302.2 1 2 0 16.34 5.422 340.2 *OBSERVED** 16.33 5.425 339.8 0 0 2 16.33 5.423 340.0 1 1 -2 16.45 5.383 345.1 *OBSERVED** NOT INDEXED 17.31 5.118 381.8 *OBSERVED** NOT INDEXED 18.83 4.709 450.9 *OBSERVED** NOT INDEXED 19.70 4.503 493.2 *OBSERVED** 19.71 4.501 493.6 1 0 2 20.03 4.429 509.8 *OBSERVED** 20.03 4.430 509.6 -1 1 -2 20.75 4.277 546.7 *OBSERVED** 20.75 4.277 546.8 -2 1 2 20.75 4.276 546.8 0 3 -1 21.64 4.103 594.0 *OBSERVED** 21.65 4.102 594.4 1 1 2 21.65 4.102 594.3 -1 3 0 21.65 4.102 594.3 1 3 0 22.41 3.963 636.6 *OBSERVED** 22.41 3.964 636.5 -2 2 -1 22.79 3.899 657.8 *OBSERVED** 22.78 3.900 657.5 -3 1 1 22.80 3.898 658.2 0 2 2 22.79 3.898 658.2 -1 3 -1 23.15 3.839 678.7 *OBSERVED** 23.15 3.839 678.5 -3 1 0 23.15 3.839 678.5 3 1 0 23.53 3.778 700.6 *OBSERVED** 23.53 3.778 700.5 -1 3 1 23.87 3.724 720.9 *OBSERVED** 23.88 3.723 721.3 2 2 1 24.97 3.563 787.7 *OBSERVED** NOT INDEXED 25.36 3.508 812.4 *OBSERVED** 25.36 3.509 812.0 1 2 2 25.55 3.484 824.0 *OBSERVED** NOT INDEXED ZEROSHIFT IS 0.0141 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 68.99 58.45 85.10 21.20 42.43 0.00 LINES INDEXED 15. FIGURE OF MERIT 23.2 LATTICE TYPE 6. PEDIGREE 351. Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 2 1 Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 3 ------------------------------------------------------------------------------------------------------------------------ 31.16 30.28 68.96 14.89 14.79 3.08 14. 12.9 6. 354. TWOTHETA D Q H K L 10.77 8.212 148.3 *OBSERVED** 10.77 8.211 148.3 -2 1 0 13.52 6.543 233.6 *OBSERVED** NOT INDEXED 14.69 6.025 275.5 *OBSERVED** 14.68 6.027 275.3 0 0 2 14.70 6.022 275.8 0 1 -2 15.40 5.750 302.5 *OBSERVED** NOT INDEXED 16.34 5.422 340.2 *OBSERVED** 16.34 5.421 340.3 -3 1 1 16.45 5.383 345.1 *OBSERVED** NOT INDEXED 17.31 5.118 381.8 *OBSERVED** NOT INDEXED 18.83 4.709 450.9 *OBSERVED** 18.83 4.708 451.2 -1 2 2 19.70 4.503 493.2 *OBSERVED** 19.70 4.504 493.1 0 4 -1 20.03 4.429 509.8 *OBSERVED** 20.03 4.429 509.7 -1 3 -2 20.75 4.277 546.7 *OBSERVED** 20.75 4.277 546.8 3 2 -2 21.64 4.103 594.0 *OBSERVED** 21.64 4.102 594.2 -4 2 0 21.63 4.104 593.6 -3 3 1 22.41 3.963 636.6 *OBSERVED** 22.42 3.963 636.8 0 3 2 22.79 3.899 657.8 *OBSERVED** NOT INDEXED 23.15 3.839 678.7 *OBSERVED** 23.15 3.839 678.4 -1 1 3 23.53 3.778 700.6 *OBSERVED** NOT INDEXED 23.87 3.724 720.9 *OBSERVED** 23.87 3.725 720.9 -1 2 -3 24.97 3.563 787.7 *OBSERVED** 24.97 3.563 787.6 -4 3 1 25.36 3.508 812.4 *OBSERVED** 25.37 3.508 812.5 -2 1 -3 25.37 3.508 812.5 2 3 -3 25.55 3.484 824.0 *OBSERVED** 25.54 3.484 823.8 5 1 0 25.56 3.483 824.5 -1 3 -3 ZEROSHIFT IS 0.0196 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 31.17 30.29 68.98 14.90 14.80 3.08 LINES INDEXED 14. FIGURE OF MERIT 14.0 LATTICE TYPE 6. PEDIGREE 354. Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 3 1 Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 4 ------------------------------------------------------------------------------------------------------------------------ 85.07 37.12 238.60 0.00 21.10 0.00 13. 102.7 6. 463. TWOTHETA D Q H K L 10.77 8.212 148.3 *OBSERVED** 10.77 8.208 148.4 0 2 0 13.52 6.543 233.6 *OBSERVED** 13.52 6.544 233.5 1 2 0 14.69 6.025 275.5 *OBSERVED** 14.69 6.023 275.6 0 1 1 15.40 5.750 302.5 *OBSERVED** 15.40 5.750 302.5 1 0 -1 16.34 5.422 340.2 *OBSERVED** 16.34 5.422 340.2 2 0 0 16.45 5.383 345.1 *OBSERVED** 16.44 5.386 344.7 1 0 1 17.31 5.118 381.8 *OBSERVED** 17.31 5.118 381.8 1 1 1 18.83 4.709 450.9 *OBSERVED** 18.83 4.709 450.9 1 2 -1 19.70 4.503 493.2 *OBSERVED** 19.70 4.503 493.1 1 2 1 20.03 4.429 509.8 *OBSERVED** NOT INDEXED 20.75 4.277 546.7 *OBSERVED** NOT INDEXED 21.64 4.103 594.0 *OBSERVED** 21.64 4.104 593.8 0 4 0 22.41 3.963 636.6 *OBSERVED** 22.41 3.964 636.5 1 3 -1 22.79 3.899 657.8 *OBSERVED** 22.79 3.898 658.1 2 1 1 23.15 3.839 678.7 *OBSERVED** 23.15 3.838 678.7 1 3 1 23.16 3.838 678.9 1 4 0 23.53 3.778 700.6 *OBSERVED** NOT INDEXED 23.87 3.724 720.9 *OBSERVED** NOT INDEXED 24.97 3.563 787.7 *OBSERVED** NOT INDEXED 25.36 3.508 812.4 *OBSERVED** NOT INDEXED 25.55 3.484 824.0 *OBSERVED** NOT INDEXED ZEROSHIFT IS 0.0020 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 85.07 37.12 238.60 0.00 21.10 0.00 LINES INDEXED 13. FIGURE OF MERIT102.7 LATTICE TYPE 6. PEDIGREE 463. Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 4 1 Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 5 ------------------------------------------------------------------------------------------------------------------------ 77.55 21.23 91.48 0.00 20.79 0.00 12. 26.7 6. 262. TWOTHETA D Q H K L 10.77 8.212 148.3 *OBSERVED** 10.77 8.205 148.5 1 0 -1 13.52 6.543 233.6 *OBSERVED** 13.52 6.544 233.5 1 2 -1 14.69 6.025 275.5 *OBSERVED** 14.68 6.029 275.1 1 2 1 15.40 5.750 302.5 *OBSERVED** NOT INDEXED 16.34 5.422 340.2 *OBSERVED** 16.34 5.422 340.2 0 4 0 16.45 5.383 345.1 *OBSERVED** NOT INDEXED 17.31 5.118 381.8 *OBSERVED** 17.31 5.118 381.8 2 1 -1 17.30 5.121 381.4 1 3 1 18.83 4.709 450.9 *OBSERVED** 18.84 4.707 451.4 0 2 2 19.70 4.503 493.2 *OBSERVED** NOT INDEXED 20.03 4.429 509.8 *OBSERVED** NOT INDEXED 20.75 4.277 546.7 *OBSERVED** NOT INDEXED 21.64 4.103 594.0 *OBSERVED** 21.63 4.105 593.5 2 0 -2 21.63 4.105 593.6 1 3 -2 22.41 3.963 636.6 *OBSERVED** NOT INDEXED 22.79 3.899 657.8 *OBSERVED** NOT INDEXED 23.15 3.839 678.7 *OBSERVED** 23.15 3.839 678.5 2 2 -2 23.53 3.778 700.6 *OBSERVED** 23.53 3.778 700.5 2 4 -1 23.87 3.724 720.9 *OBSERVED** 23.88 3.723 721.3 1 5 1 24.97 3.563 787.7 *OBSERVED** NOT INDEXED 25.36 3.508 812.4 *OBSERVED** 25.37 3.508 812.7 3 2 -1 25.55 3.484 824.0 *OBSERVED** 25.55 3.484 824.0 0 0 3 ZEROSHIFT IS -0.0103 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 77.55 21.23 91.48 0.00 20.79 0.00 LINES INDEXED 12. FIGURE OF MERIT 27.5 LATTICE TYPE 6. PEDIGREE 262. Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 5 1 Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 6 ------------------------------------------------------------------------------------------------------------------------ 82.75 65.67 85.19 51.77 54.87 0.00 13. 30.8 6. 231. TWOTHETA D Q H K L 10.77 8.212 148.3 *OBSERVED** 10.76 8.214 148.2 -1 1 0 10.76 8.214 148.2 1 1 0 13.52 6.543 233.6 *OBSERVED** NOT INDEXED 14.69 6.025 275.5 *OBSERVED** 14.69 6.023 275.6 1 1 -2 15.40 5.750 302.5 *OBSERVED** 15.40 5.749 302.6 0 1 -2 16.34 5.422 340.2 *OBSERVED** 16.34 5.420 340.5 0 0 2 16.33 5.424 339.9 1 1 1 16.45 5.383 345.1 *OBSERVED** 16.45 5.383 345.1 -1 2 0 16.45 5.383 345.1 1 2 0 17.31 5.118 381.8 *OBSERVED** 17.31 5.119 381.6 -1 2 -1 18.83 4.709 450.9 *OBSERVED** 18.83 4.709 451.0 0 2 1 19.70 4.503 493.2 *OBSERVED** NOT INDEXED 20.03 4.429 509.8 *OBSERVED** 20.03 4.430 509.6 0 1 2 20.75 4.277 546.7 *OBSERVED** NOT INDEXED 21.64 4.103 594.0 *OBSERVED** 21.64 4.104 593.8 1 3 -2 22.41 3.963 636.6 *OBSERVED** 22.41 3.964 636.5 1 2 -3 22.79 3.899 657.8 *OBSERVED** 22.79 3.898 658.1 -1 3 -1 23.15 3.839 678.7 *OBSERVED** 23.15 3.839 678.5 2 1 -3 23.15 3.838 678.8 3 1 -1 23.53 3.778 700.6 *OBSERVED** NOT INDEXED 23.87 3.724 720.9 *OBSERVED** NOT INDEXED 24.97 3.563 787.7 *OBSERVED** NOT INDEXED 25.36 3.508 812.4 *OBSERVED** NOT INDEXED 25.55 3.484 824.0 *OBSERVED** 25.55 3.484 824.0 3 2 -1 ZEROSHIFT IS 0.0076 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 82.75 65.67 85.19 51.77 54.86 0.00 LINES INDEXED 13. FIGURE OF MERIT 33.1 LATTICE TYPE 6. PEDIGREE 231. Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 6 1 Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 7 ------------------------------------------------------------------------------------------------------------------------ 81.03 67.05 84.94 52.97 53.35 0.00 12. 32.7 6. 232. TWOTHETA D Q H K L 10.77 8.212 148.3 *OBSERVED** 10.76 8.212 148.3 -1 1 0 10.76 8.212 148.3 1 1 0 13.52 6.543 233.6 *OBSERVED** 13.52 6.542 233.7 -1 1 -1 14.69 6.025 275.5 *OBSERVED** 14.69 6.025 275.5 1 1 -2 14.68 6.028 275.2 1 2 -1 15.40 5.750 302.5 *OBSERVED** 15.40 5.748 302.7 2 0 -1 16.34 5.422 340.2 *OBSERVED** 16.33 5.423 340.1 0 0 2 16.45 5.383 345.1 *OBSERVED** NOT INDEXED 17.31 5.118 381.8 *OBSERVED** 17.32 5.117 381.9 -1 2 -1 18.83 4.709 450.9 *OBSERVED** 18.83 4.710 450.9 2 0 -2 19.70 4.503 493.2 *OBSERVED** NOT INDEXED 20.03 4.429 509.8 *OBSERVED** NOT INDEXED 20.75 4.277 546.7 *OBSERVED** NOT INDEXED 21.64 4.103 594.0 *OBSERVED** 21.64 4.103 594.0 1 1 -3 21.64 4.103 593.9 1 2 1 22.41 3.963 636.6 *OBSERVED** 22.41 3.965 636.2 2 1 1 22.41 3.965 636.2 1 2 -3 22.79 3.899 657.8 *OBSERVED** NOT INDEXED 23.15 3.839 678.7 *OBSERVED** 23.15 3.839 678.5 -2 2 -1 23.53 3.778 700.6 *OBSERVED** 23.53 3.777 700.9 1 1 2 23.87 3.724 720.9 *OBSERVED** NOT INDEXED 24.97 3.563 787.7 *OBSERVED** NOT INDEXED 25.36 3.508 812.4 *OBSERVED** 25.37 3.508 812.6 1 3 -3 25.55 3.484 824.0 *OBSERVED** NOT INDEXED ZEROSHIFT IS -0.0078 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 81.03 67.05 84.94 52.97 53.35 0.00 LINES INDEXED 12. FIGURE OF MERIT 31.6 LATTICE TYPE 6. PEDIGREE 232. Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 7 1 Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 8 ------------------------------------------------------------------------------------------------------------------------ 69.77 55.97 85.22 41.87 42.07 -22.90 12. 23.2 6. 264. TWOTHETA D Q H K L 10.77 8.212 148.3 *OBSERVED** 10.76 8.212 148.3 -1 1 0 13.52 6.543 233.6 *OBSERVED** 13.52 6.543 233.6 -1 1 -1 14.69 6.025 275.5 *OBSERVED** 14.69 6.026 275.4 1 1 -2 15.40 5.750 302.5 *OBSERVED** NOT INDEXED 16.34 5.422 340.2 *OBSERVED** 16.34 5.420 340.4 0 0 2 16.45 5.383 345.1 *OBSERVED** NOT INDEXED 17.31 5.118 381.8 *OBSERVED** NOT INDEXED 18.83 4.709 450.9 *OBSERVED** 18.83 4.708 451.1 2 0 -2 19.70 4.503 493.2 *OBSERVED** NOT INDEXED 20.03 4.429 509.8 *OBSERVED** 20.03 4.430 509.6 1 3 -2 20.75 4.277 546.7 *OBSERVED** NOT INDEXED 21.64 4.103 594.0 *OBSERVED** 21.64 4.104 593.8 -2 2 0 22.41 3.963 636.6 *OBSERVED** 22.41 3.964 636.5 -2 1 2 22.41 3.963 636.7 1 2 -3 22.79 3.899 657.8 *OBSERVED** NOT INDEXED 23.15 3.839 678.7 *OBSERVED** 23.15 3.839 678.6 -2 2 1 23.53 3.778 700.6 *OBSERVED** NOT INDEXED 23.87 3.724 720.9 *OBSERVED** NOT INDEXED 24.97 3.563 787.7 *OBSERVED** 24.97 3.564 787.5 2 0 2 25.36 3.508 812.4 *OBSERVED** 25.36 3.508 812.4 0 4 -1 25.55 3.484 824.0 *OBSERVED** 25.55 3.483 824.1 2 4 -1 ZEROSHIFT IS 0.0161 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 69.82 55.97 85.23 41.83 42.10 -22.93 LINES INDEXED 12. FIGURE OF MERIT 41.2 LATTICE TYPE 6. PEDIGREE 264. Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 8 1 Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 9 ------------------------------------------------------------------------------------------------------------------------ 68.91 58.35 84.91 36.33 27.37 0.00 12. 19.1 6. 352. TWOTHETA D Q H K L 10.77 8.212 148.3 *OBSERVED** 10.77 8.208 148.4 1 1 -1 13.52 6.543 233.6 *OBSERVED** 13.52 6.546 233.4 0 2 0 14.69 6.025 275.5 *OBSERVED** 14.69 6.024 275.6 2 0 0 15.40 5.750 302.5 *OBSERVED** 15.39 5.752 302.3 -1 2 0 15.39 5.752 302.3 1 2 0 16.34 5.422 340.2 *OBSERVED** NOT INDEXED 16.45 5.383 345.1 *OBSERVED** NOT INDEXED 17.31 5.118 381.8 *OBSERVED** NOT INDEXED 18.83 4.709 450.9 *OBSERVED** NOT INDEXED 19.70 4.503 493.2 *OBSERVED** NOT INDEXED 20.03 4.429 509.8 *OBSERVED** 20.03 4.428 509.9 2 1 1 20.75 4.277 546.7 *OBSERVED** NOT INDEXED 21.64 4.103 594.0 *OBSERVED** 21.65 4.102 594.3 1 1 2 21.64 4.104 593.8 2 2 -2 21.64 4.103 594.0 -1 3 0 21.64 4.103 594.0 1 3 0 22.41 3.963 636.6 *OBSERVED** 22.42 3.963 636.7 -2 1 2 22.79 3.899 657.8 *OBSERVED** NOT INDEXED 23.15 3.839 678.7 *OBSERVED** 23.15 3.839 678.5 -3 1 0 23.15 3.839 678.5 3 1 0 23.53 3.778 700.6 *OBSERVED** 23.52 3.779 700.3 1 1 -3 23.87 3.724 720.9 *OBSERVED** 23.88 3.723 721.3 2 2 1 24.97 3.563 787.7 *OBSERVED** 24.96 3.564 787.2 3 0 1 25.36 3.508 812.4 *OBSERVED** 25.37 3.508 812.8 -2 2 -2 25.37 3.507 812.9 2 3 -2 25.55 3.484 824.0 *OBSERVED** NOT INDEXED ZEROSHIFT IS 0.0008 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 68.91 58.35 84.91 36.33 27.37 0.00 LINES INDEXED 12. FIGURE OF MERIT 19.1 LATTICE TYPE 6. PEDIGREE 352. Bethanechol (D8 - pressed) - Indexing benchmark E SOLUTION NR 9 1 Bethanechol (D8 - pressed) - Indexing benchmark E ------------------------------------------------------------------------------------------------------------------------ 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 127.48 37.14 196.80 0.00 21.12 0.00 19. 57.3 141. P -0.0111 85.07 37.12 238.60 0.00 21.10 0.00 13. 102.7 463. P -0.0020 69.82 55.97 85.23 41.83 42.10 -22.93 12. 41.2 264. P -0.0161 82.75 65.67 85.19 51.77 54.86 0.00 13. 33.1 231. P -0.0076 68.99 58.45 85.10 21.20 42.43 0.00 15. 23.2 351. P -0.0141 81.03 67.05 84.94 52.97 53.35 0.00 12. 31.6 232. P 0.0078 77.55 21.23 91.48 0.00 20.79 0.00 12. 27.5 262. P 0.0103 68.91 58.35 84.91 36.33 27.37 0.00 12. 19.1 352. P -0.0008 31.17 30.29 68.98 14.90 14.80 3.08 14. 14.0 354. P -0.0196 THE DIRECT CONSTANTS OF THESE LATTICES A B C ALFA BETA GAMMA VOLUME 8.877 16.410 7.144 90.000 93.822 90.000 1038.32 10.872 16.413 6.492 90.000 94.247 90.000 1155.24 12.999 14.656 12.135 111.907 110.518 73.133 1974.73 11.727 13.261 12.319 111.478 110.379 82.675 1671.12 12.542 13.243 11.422 98.999 106.265 87.489 1798.65 11.828 13.149 12.338 111.755 110.081 82.689 1673.82 11.443 21.701 10.536 90.000 97.088 90.000 2596.31 12.259 13.566 11.431 105.208 100.673 87.215 1802.67 18.148 18.422 12.350 99.041 98.836 91.421 4024.13 THE LATTICE WITH THE RECIPROCAL LATTICE CONSTANTS 77.55 21.23 91.48 0.00 20.79 0.00 MIGHT BE CUBIC WITH A RECIPROCAL LATTICE CONSTANT OF 7.0 AND A DIRECT LATTICE CONSTANT OF 37.70 THE VOLUME OF THE SYMMETRICAL UNIT CELL IS 53569.2 THIS IS CONSIDERED TO BE MUCH TOO LARGE TO BE TRUE AND USEFUL. THIS POSSIBILITY IS NOT PURSUED ANY FURTHER. 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 (D8 - pressed) - Indexing benchmark E 1 Bethanechol (D8 - pressed) - Indexing benchmark E ------------------------------------------------------------------------------------------------------------------------ 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 57.3 THE NUMBER OF UNINDEXED LINES AMONG THE FIRST 20 INDEXED LINES IS 1=X20 THE NUMBER OF LINES CALCULATED UP TO THE 20ST. INDEXED LINE IS 32=N20 THE TOTAL NUMBER OF LINES CALCULATED IS 32 0LIST OF ALL OBSERVED AND CALCULATED LINES UP TO AND INCLUDING THE 20ST. IF THE TWOTHETAS DIFFER MORE THAN 0.010 DEGREES, A BLANK LINE IS INSERTED. 0 TWOTHETA D H K L Q 5.37 16.444 0 1 0 37.0 9.97 8.867 1 0 0 127.2 10.76 8.213 0 2 0 148.2 10.77 8.212 *OBSERVED 148.3 11.33 7.802 1 1 0 164.3 12.40 7.135 0 0 1 196.4 13.52 6.543 0 1 1 233.6 13.52 6.543 *OBSERVED 233.6 14.69 6.025 *OBSERVED 275.5 14.69 6.024 1 2 0 275.6 15.40 5.750 *OBSERVED 302.5 15.40 5.747 1 0 -1 302.7 16.18 5.474 0 3 0 333.8 16.33 5.425 1 1 -1 339.8 16.34 5.422 *OBSERVED 340.2 16.45 5.385 0 2 1 344.9 16.45 5.384 1 0 1 344.9 16.45 5.383 *OBSERVED 345.1 17.31 5.118 *OBSERVED 381.8 17.32 5.116 1 1 1 382.0 18.83 4.709 *OBSERVED 450.9 18.83 4.708 1 2 -1 451.2 19.04 4.657 1 3 0 461.2 19.70 4.503 *OBSERVED 493.2 19.70 4.502 1 2 1 493.4 20.02 4.431 2 0 0 509.4 20.03 4.429 *OBSERVED 509.8 20.44 4.342 0 3 1 530.5 20.75 4.278 2 1 0 546.5 20.75 4.277 *OBSERVED 546.7 21.63 4.104 0 4 0 593.6 21.64 4.103 *OBSERVED 594.0 22.41 3.963 *OBSERVED 636.6 22.42 3.963 1 3 -1 636.8 22.79 3.899 *OBSERVED 657.8 22.79 3.899 2 2 0 657.8 22.89 3.881 2 0 -1 663.8 23.15 3.839 *OBSERVED 678.7 23.16 3.838 1 3 1 679.0 23.53 3.778 *OBSERVED 700.6 23.53 3.777 2 1 -1 701.0 23.87 3.724 *OBSERVED 720.9 23.87 3.724 1 4 0 721.0 24.33 3.656 2 0 1 748.3 24.93 3.568 2 1 1 785.4 24.95 3.566 0 0 2 786.5 24.97 3.563 *OBSERVED 787.7 XXXXXXXX 25.01 3.557 0 4 1 790.3 25.36 3.509 2 2 -1 812.3 25.36 3.508 *OBSERVED 812.4 25.54 3.484 0 1 2 823.6 25.55 3.484 *OBSERVED 824.0 THE DIRECT CONSTANTS OF THESE LATTICES A B C ALFA BETA GAMMA VOLUME 8.877 16.410 7.144 90.000 93.822 90.000 1038.32 0END OF INPUT, NORMAL END OF PROGRAM