++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008src0227 started at 15:55:30 on 28-Feb-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 6.972 15.851 15.847 90.00 98.50 90.00 20148 Reflections read from file 2008src0227.hkl; mean (I/sigma) = 3.84 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 10060 10076 10054 10059 15095 13422 13449 20148 N (int>3sigma) = 0 4439 4439 4376 4387 6627 5942 5918 8880 Mean intensity = 0.0 7.9 7.6 7.6 7.8 7.7 7.8 7.2 7.7 Mean int/sigma = 0.0 3.9 4.0 3.8 3.9 3.9 4.0 3.9 3.9 Lattice type: P chosen Volume: 1732.27 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 Unitcell: 6.972 15.847 15.851 90.00 90.00 98.50 Niggli form: a.a = 48.61 b.b = 251.14 c.c = 251.27 b.c = 0.00 a.c = 0.00 a.b = -16.33 ------------------------------------------------------------------------------- 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) = 0.066 [ 3510] Cell: 6.972 15.851 15.847 90.00 98.50 90.00 Volume: 1732.27 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 10060 10076 10054 10059 15095 13422 13449 20148 N (int>3sigma) = 0 4439 4439 4376 4387 6627 5942 5918 8880 Mean intensity = 0.0 7.9 7.6 7.6 7.8 7.7 7.8 7.2 7.7 Mean int/sigma = 0.0 3.9 4.0 3.8 3.9 3.9 4.0 3.9 3.9 Crystal system M and Lattice type P selected Mean |E*E-1| = 1.061 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 32 347 348 349 N I>3s 0 2 90 88 0.4 0.4 9.5 9.4 0.7 0.6 2.5 2.5 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 4 19410 0.066 3510 0.7 / 2.5 6.27 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008src0227.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 213 222 95.9 6.16 18.8 14.14 0.0524 0.0486 2.10 - 1.65 224 224 100.0 6.84 22.5 16.56 0.0543 0.0553 1.65 - 1.40 258 258 100.0 7.05 7.9 13.13 0.0935 0.0585 1.40 - 1.25 285 285 100.0 6.68 10.1 13.19 0.0855 0.0664 1.25 - 1.15 263 263 100.0 6.97 9.8 12.63 0.0946 0.0588 1.15 - 1.05 405 405 100.0 6.67 6.5 9.81 0.1194 0.0632 1.05 - 1.00 243 243 100.0 5.94 4.3 8.15 0.1701 0.0919 1.00 - 0.95 325 325 100.0 4.98 4.7 7.24 0.1693 0.1065 0.95 - 0.90 378 379 99.7 4.31 4.6 5.38 0.2175 0.2398 0.90 - 0.85 484 484 100.0 3.40 3.0 3.93 0.2707 0.1956 0.85 - 0.80 607 607 100.0 2.68 2.4 2.74 0.2958 0.3048 0.80 - 0.77 422 445 94.8 2.29 2.5 2.69 0.2842 0.3080 ------------------------------------------------------------------------------ 0.90 - 0.77 1513 1536 98.5 2.80 2.6 3.11 0.2829 0.2659 Inf - 0.77 4107 4140 99.2 4.87 6.7 7.85 0.1077 0.1034 Merged [A], lowest resolution = 6.90 Angstroms, 580 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008src0227.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C22H12S3 Formula weight = 372.50 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.428, non-H atomic volume = 17.3 and following cell contents and analysis: C 88.00 70.93 % H 48.00 3.25 % S 12.00 25.82 % F(000) = 768.0 Mo-K(alpha) radiation Mu (mm-1) = 0.43 ------------------------------------------------------------------------------- File 1.ins set up as follows: TITL 1 in P2(1)/c CELL 0.71073 15.8475 15.8514 6.9724 90.000 98.498 90.000 ZERR 4.00 0.0014 0.0014 0.0004 0.000 0.006 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H S UNIT 88 48 12 TEMP 0.01 TREF HKLF 4 END -------------------------------------------------------------------------------