++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007jmw0002 started at 14:31:10 on 27-Feb-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 10.012 4.335 16.617 90.00 106.29 90.00 5633 Reflections read from file 2007jmw0002.hkl; mean (I/sigma) = 6.97 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 2806 2823 2803 2817 4216 3804 3761 5633 N (int>3sigma) = 0 1774 1977 2003 2024 2877 2677 2626 3965 Mean intensity = 0.0 262.8 304.5 290.6 306.4 286.0 303.6 305.7 297.1 Mean int/sigma = 0.0 6.3 7.0 7.1 7.2 6.8 7.0 7.0 7.0 Lattice type: P chosen Volume: 692.29 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 4.335 10.012 16.617 106.29 90.00 90.00 Niggli form: a.a = 18.79 b.b = 100.24 c.c = 276.12 b.c = -46.67 a.c = 0.00 a.b = 0.00 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.040 [ 1180] Cell: 10.012 4.335 16.617 90.00 106.29 90.00 Volume: 692.29 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 2806 2823 2803 2817 4216 3804 3761 5633 N (int>3sigma) = 0 1774 1977 2003 2024 2877 2677 2626 3965 Mean intensity = 0.0 262.8 304.5 290.6 306.4 286.0 303.6 305.7 297.1 Mean int/sigma = 0.0 6.3 7.0 7.1 7.2 6.8 7.0 7.0 7.0 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.873 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 8 429 424 435 N I>3s 0 186 3 185 1.7 379.1 3.2 373.7 0.4 5.3 0.7 5.2 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] P2(1)/c # 14 centro 1 19410 0.040 1180 0.7 / 5.2 3.12 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007jmw0002.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 95 102 93.1 4.11 1035.6 20.69 0.0421 0.0363 2.10 - 1.65 109 109 100.0 4.85 503.3 19.46 0.0442 0.0381 1.65 - 1.40 115 115 100.0 4.62 388.0 18.94 0.0488 0.0368 1.40 - 1.25 125 125 100.0 4.26 265.8 17.37 0.0567 0.0429 1.25 - 1.15 124 125 99.2 3.95 317.3 16.33 0.0601 0.0445 1.15 - 1.05 166 166 100.0 3.48 202.3 12.37 0.0749 0.0544 1.05 - 1.00 109 109 100.0 3.14 160.9 11.16 0.0779 0.0657 1.00 - 0.95 143 143 100.0 3.06 120.0 9.29 0.0892 0.0745 0.95 - 0.90 160 160 100.0 2.92 97.7 8.36 0.0934 0.0851 0.90 - 0.85 192 192 100.0 2.67 95.3 7.46 0.0998 0.0967 0.85 - 0.80 264 278 95.0 1.88 66.8 5.49 0.1181 0.1390 0.80 - 0.77 166 190 87.4 1.41 59.6 4.09 0.1518 0.1653 ------------------------------------------------------------------------------ 0.90 - 0.77 622 660 94.2 1.97 73.7 5.72 0.1116 0.1278 Inf - 0.77 1768 1814 97.5 3.11 226.3 11.29 0.0568 0.0548 Merged [A], lowest resolution = 5.43 Angstroms, 90 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007jmw0002.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C7H8O3S1 Formula weight = 172.19 Tentative Z (number of formula units/cell) = 3.0 giving rho = 1.239, non-H atomic volume = 21.0 and following cell contents and analysis: C 21.00 48.82 % H 24.00 4.68 % O 9.00 27.88 % S 3.00 18.62 % F(000) = 270.0 Mo-K(alpha) radiation Mu (mm-1) = 0.31 ------------------------------------------------------------------------------- File 2007jmw0002.ins set up as follows: TITL 2007jmw0002 in P2(1)/c CELL 0.71073 10.0118 4.3353 16.6170 90.000 106.290 90.000 ZERR 3.00 0.0008 0.0003 0.0014 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O S UNIT 21 24 9 3 TEMP 0.01 TREF HKLF 4 END -------------------------------------------------------------------------------