++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008src0176 started at 19:07:50 on 26-Feb-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 3.925 16.069 17.470 90.00 90.82 90.00 14475 Reflections read from file 2008src0176.hkl; mean (I/sigma) = 7.48 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7256 7254 7256 7233 10883 9664 9636 14475 N (int>3sigma) = 0 5024 5184 5164 5129 7686 6869 6901 10282 Mean intensity = 0.0 39.5 37.8 38.0 37.8 38.4 36.9 38.5 38.0 Mean int/sigma = 0.0 7.4 7.5 7.6 7.6 7.5 7.6 7.6 7.5 Lattice type: P chosen Volume: 1101.59 ------------------------------------------------------------------------------- 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: 3.925 16.069 17.470 90.00 90.82 90.00 Niggli form: a.a = 15.40 b.b = 258.20 c.c = 305.20 b.c = 0.00 a.c = -0.99 a.b = 0.00 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.825 deg. ORTHORHOMBIC P-lattice R(sym) = 0.511 [ 3383] Cell: 3.925 16.069 17.470 90.00 90.82 90.00 Volume: 1101.59 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.027 [ 2320] Cell: 3.925 16.069 17.470 90.00 90.82 90.00 Volume: 1101.59 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option C: FOM = 0.825 deg. MONOCLINIC P-lattice R(sym) = 0.528 [ 2322] Cell: 3.925 17.470 16.069 90.00 90.00 89.18 Volume: 1101.59 Matrix: 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 ------------------------------------------------------------------------------ Option D: FOM = 0.825 deg. MONOCLINIC P-lattice R(sym) = 0.621 [ 2035] Cell: 16.069 3.925 17.470 89.18 90.00 90.00 Volume: 1101.59 Matrix: 0.0000 1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 Option B selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7256 7254 7256 7233 10883 9664 9636 14475 N (int>3sigma) = 0 5024 5184 5164 5129 7686 6869 6901 10282 Mean intensity = 0.0 39.5 37.8 38.0 37.8 38.4 36.9 38.5 38.0 Mean int/sigma = 0.0 7.4 7.5 7.6 7.6 7.5 7.6 7.6 7.5 Crystal system M and Lattice type P selected Mean |E*E-1| = 1.012 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 27 304 314 318 N I>3s 0 133 0 133 0.3 46.2 0.3 44.2 0.5 5.8 0.6 5.5 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 1 19410 0.027 2320 0.6 / 5.5 2.20 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008src0176.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 131 138 94.9 6.56 104.2 34.60 0.0252 0.0213 2.10 - 1.65 147 147 100.0 7.24 74.9 34.30 0.0291 0.0203 1.65 - 1.40 163 163 100.0 7.29 51.9 30.67 0.0382 0.0222 1.40 - 1.25 175 175 100.0 7.30 52.4 27.08 0.0411 0.0261 1.25 - 1.15 191 191 100.0 7.25 43.8 22.57 0.0464 0.0285 1.15 - 1.05 239 239 100.0 7.15 30.2 19.66 0.0595 0.0364 1.05 - 1.00 147 147 100.0 7.03 27.2 15.40 0.0641 0.0414 1.00 - 0.95 205 205 100.0 6.07 19.4 13.28 0.0860 0.0518 0.95 - 0.90 260 260 100.0 5.24 19.2 11.51 0.0906 0.0602 0.90 - 0.85 309 309 100.0 4.31 19.8 9.60 0.0892 0.0714 0.85 - 0.80 356 356 100.0 3.32 13.9 6.59 0.1045 0.1010 0.80 - 0.77 285 290 98.3 2.73 16.2 5.95 0.1068 0.1132 ------------------------------------------------------------------------------ 0.90 - 0.77 950 955 99.5 3.46 16.5 7.38 0.0978 0.0931 Inf - 0.77 2608 2620 99.5 5.52 33.2 16.61 0.0499 0.0413 Merged [A], lowest resolution = 5.91 Angstroms, 572 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008src0176.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C26H12S8 Formula weight = 580.84 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.751, non-H atomic volume = 16.2 and following cell contents and analysis: C 52.00 53.76 % H 24.00 2.08 % S 16.00 44.16 % F(000) = 592.0 Mo-K(alpha) radiation Mu (mm-1) = 0.83 ------------------------------------------------------------------------------- File 2008src0176.ins set up as follows: TITL 2008src0176 in P2(1)/c CELL 0.71073 3.9246 16.0687 17.4699 90.000 90.825 90.000 ZERR 2.00 0.0001 0.0005 0.0004 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H S UNIT 52 24 16 TEMP 0.02 TREF HKLF 4 END -------------------------------------------------------------------------------