stephsh step 0.003 Le Bail Method 40 CYCLE(S) OF REFINEMENT OF 8 PARAMETER(S) FOR 1 PATTERNS STOP WHEN SHIFTS LESS THAN 0.03 * E.S.D. RELAXATION FACTORS FOR: ATOMIC PARAMETERS 0.50 TEMPERATURE FACTORS 0.50 SCALE,OCCUPATION,MAGNETIC 0.50 ZEROPOINT,HALFWIDTHS,CELL 0.10 OPTIONS CALLED: LINEPRINTER O/P OF OBS. & CALC. INTENS. FILE FOR FOUR. PROG. CREATED FOR PATTERN 1 (LINE 5 CONTAINS: 0 0 1 0 0 0 1 0 0 0 0) 0X-RAY WAVELENGTHS: ALPHA 1 0.69980; ALPHA 2 0.69980 ****************************** *PATTERN 1 Phase 1 * ****************************** X-RAY NO PREF. ORIENTATION COR. SPACE GROUP FOR PHASE 1 : F M 3 M IM. X-RAY SCATTER. FACT. 0 INITIAL PARAMETERS 0ATOM NTYP MTYP MROT X Y Z B N KX KY KZ 0OVERALL SCALE FACTORS 20.00000 0.00000 OVERALL TEMP. FACTOR 0.00000 ZEROPOINT( 1) -11.242 HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3 0.0000 0.0000 0.0004 0.0000 0.0000 1.4942 HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3 -0.0012 -0.0047 CELL CONSTANTS 0.0341689 0.0341689 0.0341689 0.0000000 0.0000000 0.0000000 THE STRUCT. IS CENTRO., + AND THE EQUIV. POS. ARE: ROTATION MATRIX TRANSLATION VECTOR 0POSITION 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.00000 0.00000 0.00000 0POSITION 2 1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.00000 0.00000 0.00000 0POSITION 3 -1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.00000 0.00000 0.00000 0POSITION 4 -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.00000 0.00000 0.00000 0POSITION 5 0.0 1.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 6 0.0 -1.0 0.0 0.0 0.0 -1.0 1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 7 0.0 1.0 0.0 0.0 0.0 -1.0 -1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 8 0.0 -1.0 0.0 0.0 0.0 1.0 -1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 9 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 0.00000 0.00000 0.00000 0POSITION 10 0.0 0.0 -1.0 1.0 0.0 0.0 0.0 -1.0 0.0 0.00000 0.00000 0.00000 0POSITION 11 0.0 0.0 -1.0 -1.0 0.0 0.0 0.0 1.0 0.0 0.00000 0.00000 0.00000 0POSITION 12 0.0 0.0 1.0 -1.0 0.0 0.0 0.0 -1.0 0.0 0.00000 0.00000 0.00000 0POSITION 13 0.0 1.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.00000 0.00000 0.00000 0POSITION 14 0.0 -1.0 0.0 1.0 0.0 0.0 0.0 0.0 -1.0 0.00000 0.00000 0.00000 0POSITION 15 0.0 1.0 0.0 -1.0 0.0 0.0 0.0 0.0 -1.0 0.00000 0.00000 0.00000 0POSITION 16 0.0 -1.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.00000 0.00000 0.00000 0POSITION 17 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 18 0.0 0.0 -1.0 0.0 -1.0 0.0 1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 19 0.0 0.0 -1.0 0.0 1.0 0.0 -1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 20 0.0 0.0 1.0 0.0 -1.0 0.0 -1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 21 1.0 0.0 0.0 0.0 0.0 1.0 0.0 1.0 0.0 0.00000 0.00000 0.00000 0POSITION 22 1.0 0.0 0.0 0.0 0.0 -1.0 0.0 -1.0 0.0 0.00000 0.00000 0.00000 0POSITION 23 -1.0 0.0 0.0 0.0 0.0 -1.0 0.0 1.0 0.0 0.00000 0.00000 0.00000 0POSITION 24 -1.0 0.0 0.0 0.0 0.0 1.0 0.0 -1.0 0.0 0.00000 0.00000 0.00000 PREF. ORIENTATION PARAM. 1.000 ASYM. PARAM. 1.000000 DENOMINATORS OF MILLER INDICES 1 1 1 CODING OF VARIABLES ATOM X Y Z B N KX KY KZ 0OVERALL SCALE FACTORS 0.00 0.00 OVERALL TEMP. FACTORS 0.00 ZEROPOINT 11.00 HALFWIDTH PARAM. 0.00 71.00 31.00 0.00 81.00 41.00 51.00 61.00 CELL CONSTANTS 21.00 21.00 21.00 0.00 0.00 0.00 PREF. ORIENTATION PARAM. 0.00 ASYM. PARAM. 0.00 NO STRICT CONSTRAINT FUNCTIONS. 0 R FACTORS BEFORE CYCLE 40 RI AND RF FOR PHASE 1 0(STRUCTURE FACTOR)**2 R (100*SUM[ABS(I-I*SCALE)]/SUM[ABS(I)]) 0.01 0(STRUCTURE FACTOR) R (100*SUM[ABS(F-F*SCALE)]/SUM[ABS(F)]) 0.02 PROFILE INTENSITY R (100*SUM[ABS(Y-Y*SCALE)]/SUM[ABS(Y)]) 28.86 WEIGHTED PROFILE R (100*SQRT(SUM[W*(Y-Y*SCALE)**2]/SUM[W*(Y)**2])) 34.58 EXPECTED R (100*SQRT(NUMBER OF DEGREES OF FREEDOM)/SUM[W*(Y)**2]) 4.78 NUCLEAR R (100*SUM[ABS(INUC-INUC*SCALE)]/SUM[INUC]) 0.01 0NUMBER OF DEGREES OF FREEDOM **** 0 SUMMATIONS ACCUMULATED BEFORE CYCLE 40 0SUM[ABS(Y-Y*SCALE)] 0.1955E+07; SUM[ABS(Y)] 0.6774E+07 SUM[Y*SCALE] 0.6690E+07; SUM[W*(Y)**2] 0.6559E+07 SUM[ABS(INUC-INUC*SCALE)] 0.4029E+03; SUM[INUC] 0.7901E+07 SUM[W*(Y-Y*SCALE)**2]/(NUMBER OF DEGREES OF FREEDOM) 0.5230E+02 1 H K L POSN ICALC IOBS DELTA ESD SIZE(A) STRAIN:*A3**2 1 1 1 128531641918.1641918. 0. 1418. 2 0 0 14853 524015. 523989. -26. 828. 2 2 0 210711213775.1214013. 238. 1245. 3 1 1 247631073030.1073144. 114. 1156. 2 2 2 25883 204296. 204013. -283. 531. 4 0 0 29976 213981. 213939. -42. 564. 3 3 1 32739 477268. 477288. 19. 788. 4 2 0 33615 313199. 313167. -32. 652. 4 2 2 36935 437915. 437909. -6. 771. 5 1 1 39265 273714. 273704. -9. 542. 3 3 3 39265 91246. 91243. -3. 181. 4 4 0 42912 146693. 146732. 39. 481. 5 3 1 44984 385934. 385922. -12. 725. 4 4 2 45658 137050. 137034. -16. 393. 6 0 0 45658 34263. 34259. -4. 99. 6 2 0 48281 193448. 193445. -3. 531. 5 3 3 50180 130433. 130427. -6. 446. 6 2 2 50801 96755. 96740. -15. 389. 4 4 4 53233 43848. 43846. -2. 301. 7 1 1 55008 97834. 97830. -4. 274. 5 5 1 55008 97821. 97811. -11. 274. 6 4 0 55591 72524. 72562. 38. 342.