++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008src0895r started at 17:32:59 on 10-Oct-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 12.183 12.325 16.518 96.11 106.87 114.86 48582 Reflections read from file 2008src0895r.hkl; mean (I/sigma) = 9.22 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 24312 24285 24215 24349 36406 32393 32360 48582 N (int>3sigma) = 0 17479 17337 17584 17480 26200 23446 23245 34867 Mean intensity = 0.0 29.4 28.4 29.2 28.9 29.0 29.0 29.0 28.8 Mean int/sigma = 0.0 9.3 9.2 9.4 9.3 9.3 9.4 9.3 9.3 Lattice type: P chosen Volume: 2077.77 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 12.183 12.325 16.518 96.11 106.87 114.86 Niggli form: a.a = 148.43 b.b = 151.91 c.c = 272.86 b.c = -21.68 a.c = -58.39 a.b = -63.14 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(sym) = 0.000 [ 0] Cell: 12.183 12.325 16.518 96.11 106.87 114.86 Volume: 2077.77 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Option A selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 24312 24285 24215 24349 36406 32393 32360 48582 N (int>3sigma) = 0 17479 17337 17584 17480 26200 23446 23245 34867 Mean intensity = 0.0 29.4 28.4 29.2 28.9 29.0 29.0 29.0 28.8 Mean int/sigma = 0.0 9.3 9.2 9.4 9.3 9.3 9.4 9.3 9.3 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.954 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absences not required for triclinic Identical indices and Friedel opposites combined before calculating R(sym) Option Space Group No. Type Axes CSD R(sym) N(eq) Syst. Abs. CFOM [A] P-1 # 2 centro 1 8646 0.000 0 0.0 / 9.3 1.11 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 9.3 5.98 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008src0895r.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 488 503 97.0 6.51 89.0 43.62 0.0304 0.0207 2.05 - 1.60 562 562 100.0 6.89 62.0 43.21 0.0345 0.0172 1.60 - 1.40 519 519 100.0 6.88 49.9 40.51 0.0359 0.0182 1.40 - 1.25 649 649 100.0 6.77 39.5 34.09 0.0394 0.0209 1.25 - 1.15 629 630 99.8 6.78 27.9 27.34 0.0468 0.0256 1.15 - 1.05 904 906 99.8 6.68 19.8 22.02 0.0607 0.0322 1.05 - 1.00 587 587 100.0 6.48 18.0 18.49 0.0738 0.0377 1.00 - 0.95 722 722 100.0 5.57 16.4 16.20 0.0742 0.0442 0.95 - 0.90 899 899 100.0 4.86 14.6 13.43 0.0855 0.0527 0.90 - 0.85 1113 1113 100.0 3.87 11.2 9.58 0.1097 0.0736 0.85 - 0.80 1403 1408 99.6 2.89 8.7 6.87 0.1263 0.1109 0.80 - 0.76 1028 1204 85.4 2.15 7.3 5.29 0.1436 0.1541 ------------------------------------------------------------------------------ 0.90 - 0.76 3544 3725 95.1 2.94 9.1 7.26 0.1215 0.1065 Inf - 0.76 9503 9702 97.9 5.01 24.5 19.59 0.0499 0.0368 Merged [A], lowest resolution = 6.59 Angstroms, 1558 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008src0895r.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C20H19Cl2MnNO16S2 Formula weight = 719.32 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.150, non-H atomic volume = 24.7 and following cell contents and analysis: C 40.00 33.39 % H 38.00 2.66 % N 2.00 1.95 % O 32.00 35.59 % S 4.00 8.91 % Cl 4.00 9.86 % Mn 2.00 7.64 % F(000) = 730.0 Mo-K(alpha) radiation Mu (mm-1) = 0.60 ------------------------------------------------------------------------------- File 2008src0895r.ins set up as follows: TITL 2008src0895r in P-1 CELL 0.71073 12.1832 12.3253 16.5184 96.114 106.867 114.864 ZERR 2.00 0.0003 0.0003 0.0003 0.002 0.002 0.001 LATT 1 SFAC C H N O S CL MN UNIT 40 38 2 32 4 4 2 TEMP 0.06 TREF HKLF 4 END -------------------------------------------------------------------------------