Operator: A. Le Bail February 2004 Program: ITO13 Bethanechol - synchrotron - Indexing benchmark F 0.6995 0.000 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 1 *** INSTRUCTION MANUAL *** --- VERSION 13 --- IN CASE OF PROBLEMS, WRITE OR CALL J.W.VISSER, TECHNISCH PHYSISCHE DIENST, P.O.BOX 155,DELFT, NETHERLANDS. PHONE 015 - 787004, (788020) / 40 OR G.G.JOHNSON JR., MATERIALS RESEARCH LAB., PENN. STATEUNIVERSITY, UNIVERSITY PARK, PENN. 16802, 814-865-1637/40 OR R.SHIRLEY, CHEMICAL PHYSICS DEPT., UNIV. OF SURREY, GUILDFORD, SURREY GU2 5XH, ENGLAND. PHONE 0483-71281 X449/427 0THIS PROGRAM TRIES TO FIND THE UNIT CELL FROM THE POWDER PATTERN. THE PRINCIPLES ARE DESCRIBED IN A PAPER BY VISSER IN THE JOURNAL OF APPLIED CRYSTALLOGRAPHY (1969) 2, 89. MOST OF THE CALCULATIONS ARE CARRIED OUT IN TERMS OF Q-VALUES, THESE ARE (100/D)**2 ,WHERE D IS THE INTERPLANAR DISTANCE IN ANGSTROMS. ALL VALUES IN THE PROGRAM ARE EXPRESSED IN QU (Q-UNITS), UNLESS INDICATED OTHERWISE. THE INPUT OF THE PROGRAM IS ON UNIT 15, THE REGULAR OUTPUT IS ON UNIT 16. THE CARD-IMAGES OF THE INPUT CARDS ARE PRINTED ON UNIT 14. *** A SUMMARY OF THE OUTPUT (SUITABLE FOR CRT-TERMINALS, LINES < 71 CHARACTERS) IS PRINTED ON UNIT 66 THESE I/O UNITS CAN BE CHANGED IN THE MAIN PROGRAM. THE USUAL INPUT OF THIS PROGRAM SHOULD CONSIST OF 1.A TITLE CARD, CONTAINING UP TO 80 CHARACTERS 2.A PARAMETER CARD, WHICH MAY BE COMPLETELY BLANK 3.ANOTHER PARAMETER CARD. CAN ALSO BE BLANK. 4.A NUMBER OF LINES CARDS. THE OPTIMUM NUMBER OF LINES TO BE ENTERED IS SOMEWHERE BETWEEN 30 AND 35. THE ABSOLUTE MINIMUM IS 20. THERE IS NO MAXIMUM, BUT THE PROGRAM WILL USE ONLY THE FIRST 40 LINES 0NOTE** IF YOU ACTUALLY USE CARDS, THEY MAY BE LEFT BLANK.HOWEVER, IN SOME COMPUTER SYSTEMS ONE CANNOT GENERATE AN INPUT FILE WITH COMPLETELY BLANK LINES, THEY DISAPPEAR WITHOUT A TRACE. IN THAT CASE, IT IS BETTER TO ENTER A ZERO IN THE FIRST COLUMN OF THE SECOND AND THIRD 'CARD'. ---------------------------------------------------------------------------------------------------- THE LINES SHOULD BE ENTERED IN ASCENDING ORDER OF TWOTHETA ( =DESCENDING ORDER OF D). ---------------------------------------------------------------------------------------------------- THEY CAN BE ENTERED AS 2THETA, Q- OR D- VALUES IN THE FORMAT 8F10.5 YOU MAY LEAVE ANY NUMBER OF POSITIONS ON THE CARD BLANK. THIS MEANS THAT YOU CAN ALSO ENTER ONLY ONE LINE PER CARD,IN ANY OF THE POSITIONS OF 8F10.5 MOREOVER, ONLY THE FIRST SIX LINES MUST BE IN THEIR CORRECT ORDER. AFTER DETERMINING WHETHER THESE ARE IN ASCENDING(2THETA,Q) OR DESCENDING (D) ORDER, THE PROGRAM WILL SORT ALL LINES. IF YOU WANT TO DROP A QUESTIONABLE INPUT LINE, CHANGE ONLY ITS SIGN (PUNCH A MINUS). THE VALUE WILL REMAIN READABLE, BOTH ON THE CARD AND IN THE TEST OUTPUT. 5.A BLANK CARD (OR A ZERO IN COL. 1 IF YOU WANT TO BE MORE EXPLICIT) TO FINISH THE INPUT OF LINES OF ONE PROBLEM. 0 REPEAT THE POINTS 1-4 AS MANY TIMES AS PROBLEMS THEN 6.A CARD CONTAINING THE WORD -- END -- IN THE FIRST THREE COLUMNS, TO FINISH THE INPUT. 1 THE PARAMETER CARD CAN CONTAIN THE FOLLOWING PARAMETERS-- COLUMN FORMAT NAME DEFAULT MEANING 1 A1 MAN 0 PRINTS THESE INSTRUCTIONS, UNLESS MAN=9 2 A1 INSTR 0 PRINTS INSTRUCTIONS FOR SPECIAL FEATURES IF INSTR=1 3 A1 INTENS 0 READS INTENSITIES BESIDES LINE POSITIONS (8(F7.3,A3)) IF INTENS=1 4 I1 NSOLMX 4 NUMBER OF SOLUTIONS PRINTED OUT EXTENSIVELY. 5- 6 I2 NSYST(1) 0 ORTHORHOMBIC SYSTEM, +1=YES, -1=NO, 0=INDIFFERENT. 7- 8 I2 NSYST(2) 0 MONOCLINIC SYSTEM, +1=YES, -1=NO, 0=INDIFFERENT. 9-10 I2 NSYST(3) 0 TRICLINIC SYSTEM, +1=YES, -1=NO, 0=INDIFFERENT. 11-15 F5.2 TOL2 3.0 (QU) TOLERANCE(RANGE) ON 2-DIMENSIONAL SEARCH. 16-20 F5.2 TOL3 4.5 (QU) TOLERANCE(RANGE) ON 3-DIMENSIONAL SEARCH. 21-30 F10.5 WAVEL 1.5406(A)WAVELENGTH 31-32 I2 LINCO 0 IF LINCO .GT. 0, ENTER LINE COMBINATIONS OR ZONES(4F10.2), END WITH A BLANK CARD,OR A CARD WITH A ZERO IN THE FIRST COLUMN 33 I1 LZERCK 0 GIVES A CHECK ON ZERO-ERRORS WHEN LZERCK > 0 34 I1 K (ENL) 0 GIVES OUTPUT OF INTERMEDIATE RESULTS, IF K .GE. 1 35-36 I2 NQ1 3 NQ1 AND NQ2 DETERMINE THE NUMBERS OF LINES TO BE USED IN 37-38 I2 NQ2 6 COMBINATIONS FOR FINDING ZONES. 39-40 I2 NZ1 6 NZ1 AND NZ2 DO THE SAME FOR FINDING LATTICES FROM ZONES 41-42 I2 NZ2 6 43-44 I2 NR 0 REFINEMENT AND EVALUATION ONLY IF NR .GT. 0. TRIAL LATTICES REQUIRED 45-46 I2 INDAT 5 NUMBER OF THE UNIT ON WHICH TO READ THE LINE POSITIONS 47-48 I2 LIST 1 PRINTS A LIST OF ALL CALC AND OBS LINES FOR *LIST* LATTICES 49-50 I2 J(TEST) 0 TEST OUTPUT IS PRINTED WHEN J.GE.1 51-60 F10.5 WMOL 0.0 MOLECULAR WEIGHT 61-70 F10.5 DOBS 0.0 OBSERVED DENSITY 71-78 F8.4 TOLG 6.0 TOLERANCE ON THE MATCH BETWEEN CALCULATED AND OBSERVED TWO THETAS. 79-80 I2 NTST 0 NUMBER,INDICATING WHERE IN THE MAIN PROGRAM, TEST OUTPUT SHOULD START 0ON SECOND CARD 0 1-10 F10.4 ZERCOR 0.0 ZERO CORRECTION (DEGREES TWOTHETA), TO BE APPLIED TO ALL LINES 11-20 F10.1 PRNTMR 4.0 THE MINIMUM FIGURE OF MERIT FOR A LATTICE TO BE PRINTED 21-30 F10.0 PRNTLN 14. THE MINIMUM NUMBER OF INDEXED LINES FOR A LATTICE TO BE PRINTED. 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 0.015 DEGREES. ************************************************ * THE OVERALL TOLERANCE IS CHANGED INTO 0.015 * ************************************************ 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 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 86.4 0.0 41783744.0 22. 0. 6. 7. 0.0000 2 37.1 197.4 0.0 6624547.5 6. 0. 4. 4. 0.0000 3 99.2 113.2 63.9 1025080.9 12. 0. 3. 5. 0.0000 4 37.1 303.7 0.0 678426.6 15. 0. 3. 3. 0.0000 5 127.5 148.5 0.0 221389.0 36. 0. 3. 3. 0.0000 6 148.4 340.2 105.9 81247.4 19. 0. 1. 1. 0.0000 7 148.6 276.7 121.8 72410.6 18. 0. 1. 1. 0.0000 8 68.8 148.4 19.9 69292.7 13. 0. 2. 5. 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 86.4 0.0 41783744.0 22. 0. 6. 7. 0.0028 2 37.1 197.4 0.0 6624547.5 6. 0. 4. 4. 0.0073 3 99.2 113.2 63.9 1025080.9 12. 0. 3. 5. 0.0000 4 37.1 303.7 0.0 678426.6 15. 0. 3. 3. 0.0000 5 127.5 148.5 0.0 221389.0 36. 0. 3. 3. 0.0000 6 148.4 340.2 105.9 81247.4 19. 0. 1. 1. 0.0000 7 148.6 276.7 121.8 72410.6 18. 0. 1. 1. 0.0000 8 68.8 148.4 19.9 69292.7 13. 0. 2. 5. 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 86.4 37.1 37.1 0.0 0.0 0.0 16. 111. 2 37.1 86.4 86.4 62.4 0.0 0.0 17. 116. 3 37.1 86.4 86.4 40.7 0.0 0.0 14. 117. 4 37.1 86.4 86.4 23.4 0.0 0.0 13. 118. 5 37.1 86.4 197.4 118.2 0.0 0.0 11. 121. 6 37.1 86.4 197.4 171.4 0.0 0.0 9. 122. 7 37.1 86.4 197.4 116.4 0.0 0.0 8. 123. 8 37.1 86.4 197.4 18.2 0.0 0.0 7. 124. 9 37.1 86.4 303.7 263.6 0.0 0.0 7. 141. 10 197.4 37.1 37.1 0.0 0.0 0.0 14. 221. 11 37.1 197.4 197.4 268.8 0.0 0.0 12. 226. 12 37.1 197.4 197.4 246.7 0.0 0.0 11. 227. 13 37.1 197.4 197.4 238.3 0.0 0.0 9. 228. 14 37.1 197.4 197.4 245.6 0.0 0.0 9. 229. 15 37.1 197.4 303.7 374.3 0.0 0.0 13. 241. 16 113.2 99.2 99.2 -70.8 63.9 63.9 16. 331. 17 113.2 99.2 99.2 112.1 63.9 63.9 16. 332. 18 113.2 99.2 99.2 -57.5 63.9 63.9 15. 333. 19 99.2 113.2 113.2 76.8 63.9 63.9 15. 336. 20 99.2 113.2 113.2 91.0 63.9 63.9 15. 337. 21 99.2 113.2 113.2 91.7 63.9 63.9 15. 338. 22 99.2 113.2 113.2 -111.5 63.9 63.9 14. 339. 23 276.2 99.2 127.5 140.0 255.1 262.3 11. 351. 24 276.2 99.2 127.5 214.5 255.1 262.3 11. 352. 25 276.2 99.2 127.5 89.8 255.1 262.3 10. 353. 26 276.2 99.2 127.5 112.6 255.1 262.3 10. 354. 27 148.5 99.2 340.2 106.5 105.9 134.4 9. 361. 28 148.5 99.2 340.2 -280.1 105.9 134.4 7. 362. 29 148.5 99.2 340.2 -197.7 105.9 134.4 7. 363. 30 148.5 99.2 340.2 105.3 105.9 134.4 7. 364. 31 303.7 37.1 37.1 20.0 0.0 0.0 9. 441. 32 303.7 37.1 37.1 19.3 0.0 0.0 8. 442. 33 303.7 37.1 37.1 22.1 0.0 0.0 7. 443. 34 37.1 303.7 303.7 480.9 0.0 0.0 10. 446. 35 37.1 303.7 303.7 439.1 0.0 0.0 9. 447. 36 37.1 303.7 303.7 586.9 0.0 0.0 9. 448. 37 37.1 303.7 303.7 438.3 0.0 0.0 8. 449. 38 340.5 37.1 148.4 -22.3 105.9 74.3 9. 461. 39 340.5 37.1 148.4 -20.5 105.9 74.3 9. 462. 40 340.5 37.1 148.4 -1.0 105.9 74.3 9. 463. 41 340.5 37.1 148.4 106.6 105.9 74.3 9. 464. 42 148.5 127.5 127.5 0.0 0.0 0.0 12. 551. 43 127.5 148.5 148.5 147.6 0.0 0.0 7. 556. 44 127.5 148.5 148.5 170.0 0.0 0.0 7. 557. 45 127.5 148.5 148.5 211.5 0.0 0.0 7. 558. 46 148.5 127.5 340.2 -382.4 105.9 0.0 10. 561. 47 148.5 127.5 340.2 382.0 105.9 0.0 10. 562. 48 340.2 148.4 148.4 255.0 105.9 105.9 11. 661. 49 340.2 148.4 148.4 233.3 105.9 105.9 10. 662. 50 340.2 148.4 148.4 -21.8 105.9 105.9 9. 663. 51 340.2 148.4 148.4 200.2 105.9 105.9 9. 664. 52 148.4 340.2 340.2 552.9 105.9 105.9 12. 666. 53 148.4 340.2 340.2 -531.6 105.9 105.9 9. 667. 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 241. 1036.8 0.0001 86.4 37.1 123.7 0.0 82.7 0.0 18. 28.4 P 141. 1730.6 -0.0024 98.9 75.4 112.7 61.0 63.6 -26.1 17. 13.2 P 353. 1262.3 0.0164 94.9 12.1 101.5 1.3 79.1 -8.1 17. 5.7 P 352. 3238.6 0.0325 86.6 37.2 199.1 0.0 17.7 0.0 16. 13.9 P 124. 1252.1 -0.0061 76.0 37.6 99.4 0.0 64.0 0.0 16. 10.2 P 336. 2017.5 -0.0068 77.6 21.5 113.1 0.0 63.7 0.0 16. 7.7 P 332. 2445.7 0.0065 99.0 86.0 112.6 50.5 63.7 -57.7 15. 10.3 P 351. 1223.7 0.0170 37.1 27.2 59.1 0.0 0.0 0.0 15. 8.1 P 116. 4095.2 0.0008 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 4 BEST SOLUTIONS ARE NOW PRINTED MORE EXTENSIVELY. 1 Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 1 ------------------------------------------------------------------------------------------------------------------------ 127.51 37.14 197.33 0.00 21.19 0.00 20. 159.7 6. 241. 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 11.29 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 MERIT159.7 LATTICE TYPE 6. PEDIGREE 241. 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 0.015 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 MERIT159.7 LATTICE TYPE 6. PEDIGREE 241. Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 1 1 Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 2 ------------------------------------------------------------------------------------------------------------------------ 86.46 37.15 123.74 0.00 82.68 0.00 18. 27.9 6. 141. TWOTHETA D Q H K L 4.89 8.204 148.6 *OBSERVED** 4.88 8.208 148.4 0 2 0 6.14 6.532 234.4 *OBSERVED** 6.14 6.525 234.9 1 2 0 6.66 6.018 276.2 *OBSERVED** 6.66 6.020 275.9 1 2 -1 6.99 5.738 303.7 *OBSERVED** 6.99 5.736 304.0 2 0 -1 7.40 5.418 340.7 *OBSERVED** 7.41 5.414 341.1 2 1 -1 7.46 5.376 346.0 *OBSERVED** 7.46 5.379 345.6 2 0 0 7.85 5.110 383.0 *OBSERVED** 7.85 5.112 382.7 2 1 0 8.53 4.702 452.2 *OBSERVED** 8.54 4.699 452.9 1 1 -2 8.53 4.701 452.5 2 2 -1 8.92 4.497 494.5 *OBSERVED** 8.92 4.496 494.7 0 0 2 8.92 4.499 494.1 2 2 0 9.06 4.427 510.2 *OBSERVED** 9.06 4.429 509.8 2 0 -2 9.25 4.337 531.6 *OBSERVED** 9.25 4.336 531.8 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** 10.14 3.958 638.2 2 3 -1 10.30 3.896 658.7 *OBSERVED** 10.30 3.897 658.3 2 2 -2 10.47 3.834 680.3 *OBSERVED** 10.46 3.835 679.8 2 3 0 10.47 3.833 680.5 1 4 0 10.63 3.774 702.0 *OBSERVED** NOT INDEXED 10.78 3.722 721.7 *OBSERVED** 10.78 3.723 721.6 1 4 -1 11.28 3.559 789.6 *OBSERVED** NOT INDEXED 11.45 3.506 813.5 *OBSERVED** 11.45 3.505 813.8 3 1 -2 11.46 3.503 814.9 3 1 0 ZEROSHIFT IS 0.0029 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 86.46 37.15 123.75 0.00 82.69 0.00 LINES INDEXED 18. FIGURE OF MERIT 27.7 LATTICE TYPE 6. PEDIGREE 141. Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 2 1 Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 3 ------------------------------------------------------------------------------------------------------------------------ 98.91 75.40 112.58 60.91 63.62 -26.17 17. 15.7 6. 353. TWOTHETA D Q H K L 4.89 8.204 148.6 *OBSERVED** 4.89 8.193 149.0 1 0 -1 4.90 8.185 149.3 1 1 0 6.14 6.532 234.4 *OBSERVED** NOT INDEXED 6.66 6.018 276.2 *OBSERVED** 6.67 6.013 276.6 1 0 1 6.67 6.010 276.8 1 2 -1 6.99 5.738 303.7 *OBSERVED** 6.98 5.743 303.2 0 2 0 7.40 5.418 340.7 *OBSERVED** NOT INDEXED 7.46 5.376 346.0 *OBSERVED** 7.45 5.385 344.8 2 1 -1 7.85 5.110 383.0 *OBSERVED** 7.85 5.111 382.8 2 0 -1 8.53 4.702 452.2 *OBSERVED** 8.53 4.702 452.3 0 0 2 8.92 4.497 494.5 *OBSERVED** 8.92 4.496 494.8 2 1 -2 9.06 4.427 510.2 *OBSERVED** 9.05 4.431 509.3 -1 2 -1 9.06 4.427 510.3 0 2 -2 9.25 4.337 531.6 *OBSERVED** NOT INDEXED 9.39 4.275 547.2 *OBSERVED** 9.38 4.276 546.9 2 2 -2 9.78 4.103 594.1 *OBSERVED** 9.78 4.104 593.7 2 0 -2 9.79 4.100 594.8 2 2 0 10.14 3.959 637.9 *OBSERVED** 10.13 3.960 637.7 2 0 1 10.30 3.896 658.7 *OBSERVED** 10.30 3.897 658.5 -1 1 -2 10.30 3.896 659.0 1 3 -2 10.47 3.834 680.3 *OBSERVED** 10.46 3.838 678.8 1 0 2 10.47 3.832 681.0 0 3 0 10.63 3.774 702.0 *OBSERVED** 10.63 3.776 701.4 1 3 0 10.78 3.722 721.7 *OBSERVED** 10.78 3.722 721.9 2 1 1 10.79 3.721 722.3 2 3 -1 11.28 3.559 789.6 *OBSERVED** 11.29 3.557 790.4 1 1 -3 11.28 3.559 789.3 -1 2 -2 11.45 3.506 813.5 *OBSERVED** 11.46 3.504 814.5 3 0 -1 ZEROSHIFT IS -0.0191 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 98.90 75.39 112.54 60.87 63.60 -26.18 LINES INDEXED 17. FIGURE OF MERIT 16.4 LATTICE TYPE 6. PEDIGREE 353. Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 3 1 Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 4 ------------------------------------------------------------------------------------------------------------------------ 94.86 12.05 101.40 1.31 79.11 -8.06 17. 8.9 6. 352. TWOTHETA D Q H K L 4.89 8.204 148.6 *OBSERVED** 4.90 8.188 149.1 0 2 -1 4.89 8.199 148.8 1 2 -1 6.14 6.532 234.4 *OBSERVED** NOT INDEXED 6.66 6.018 276.2 *OBSERVED** 6.65 6.026 275.4 1 4 -1 6.99 5.738 303.7 *OBSERVED** 6.98 5.749 302.5 0 4 1 7.00 5.732 304.3 0 5 0 7.40 5.418 340.7 *OBSERVED** 7.40 5.420 340.3 -1 2 -1 7.46 5.376 346.0 *OBSERVED** 7.46 5.379 345.6 1 0 -2 7.47 5.369 346.9 1 1 -2 7.85 5.110 383.0 *OBSERVED** 7.85 5.110 382.9 2 0 0 7.84 5.115 382.2 2 3 -1 8.53 4.702 452.2 *OBSERVED** 8.53 4.702 452.3 0 2 -2 8.92 4.497 494.5 *OBSERVED** NOT INDEXED 9.06 4.427 510.2 *OBSERVED** 9.06 4.427 510.2 0 3 -2 9.08 4.421 511.7 2 4 0 9.25 4.337 531.6 *OBSERVED** 9.25 4.338 531.4 0 6 -1 9.39 4.275 547.2 *OBSERVED** 9.38 4.276 547.0 1 5 1 9.39 4.275 547.2 0 6 1 9.78 4.103 594.1 *OBSERVED** 9.78 4.102 594.4 1 5 -2 9.79 4.101 594.7 0 7 0 10.14 3.959 637.9 *OBSERVED** 10.13 3.960 637.8 -2 3 2 10.30 3.896 658.7 *OBSERVED** NOT INDEXED 10.47 3.834 680.3 *OBSERVED** 10.47 3.833 680.8 -1 1 -2 10.47 3.833 680.7 2 5 -2 10.63 3.774 702.0 *OBSERVED** 10.62 3.778 700.7 1 2 2 10.63 3.775 701.6 -1 5 2 10.78 3.722 721.7 *OBSERVED** 10.79 3.720 722.6 3 0 -1 10.78 3.723 721.7 -2 2 -1 10.79 3.720 722.5 -1 2 -2 10.77 3.727 719.8 3 2 -1 10.78 3.724 721.2 2 6 0 11.28 3.559 789.6 *OBSERVED** 11.28 3.559 789.7 3 0 -2 11.27 3.561 788.4 -1 3 -2 11.45 3.506 813.5 *OBSERVED** 11.46 3.504 814.5 2 1 -3 11.45 3.506 813.6 3 4 -1 ZEROSHIFT IS -0.0388 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 94.82 12.04 101.35 1.34 79.11 -8.04 LINES INDEXED 17. FIGURE OF MERIT 10.4 LATTICE TYPE 6. PEDIGREE 352. Bethanechol - synchrotron - Indexing benchmark F SOLUTION NR 4 1 Bethanechol - synchrotron - Indexing benchmark F ------------------------------------------------------------------------------------------------------------------------ THE 4 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. 159.7 241. P 0.0001 86.46 37.15 123.75 0.00 82.69 0.00 18. 27.7 141. P -0.0029 98.90 75.39 112.54 60.87 63.60 -26.18 17. 16.4 353. P 0.0191 94.82 12.04 101.35 1.34 79.11 -8.04 17. 10.4 352. P 0.0388 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 11.732 16.406 9.807 90.000 113.559 90.000 1730.25 10.983 12.708 10.782 113.522 112.137 73.790 1263.30 11.333 29.102 10.886 94.239 114.126 82.040 3244.44 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 159.7 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 0.015 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