+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2008lsh115 started at 16:45:16 on 07-Nov-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 20.718 12.610 9.173 90.00 109.30 90.00 13699 Reflections read from file 2008lsh115.hkl; mean (I/sigma) = 7.06 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 6786 6786 0 6857 6786 9117 9126 13699 N (int>3sigma) = 0 4206 4206 0 4347 4206 5912 5933 8904 Mean intensity = 0.0 115.7 115.7 0.0 153.9 115.7 153.7 156.2 157.3 Mean int/sigma = 0.0 6.7 6.7 0.0 6.9 6.7 7.1 7.2 7.1 Lattice type: C chosen Volume: 2261.81 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 0.0000 -1.0000 0.5000 0.5000 0.0000 0.5000 -0.5000 0.0000 Unitcell: 9.173 12.127 12.127 62.65 73.60 73.60 Niggli form: a.a = 84.14 b.b = 147.07 c.c = 147.07 b.c = 67.56 a.c = 31.41 a.b = 31.41 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC C-lattice R(sym) = 0.030 [ 2235] Cell: 20.718 12.610 9.173 90.00 109.30 90.00 Volume: 2261.81 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 I-lattice R(sym) = 0.030 [ 2235] Cell: 9.173 12.610 19.692 90.00 96.78 90.00 Volume: 2261.81 Matrix: 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0000 Option A selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 6786 6786 0 6857 6786 9117 9126 13699 N (int>3sigma) = 0 4206 4206 0 4347 4206 5912 5933 8904 Mean intensity = 0.0 115.7 115.7 0.0 153.9 115.7 153.7 156.2 157.3 Mean int/sigma = 0.0 6.7 6.7 0.0 6.9 6.7 7.1 7.2 7.1 Crystal system M and Lattice type C selected Mean |E*E-1| = 0.930 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -c- N 385 N I>3s 5 2.5 0.7 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] C2/c # 15 centro 1 3696 0.030 2235 0.7 / 7.1 1.71 [B] Cc # 9 non-cen 1 566 0.030 2235 0.7 / 7.1 5.48 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh115.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.13 136 142 95.8 7.40 749.8 36.52 0.0298 0.0213 2.13 - 1.68 142 142 100.0 7.78 345.9 31.66 0.0361 0.0225 1.68 - 1.46 139 139 100.0 7.60 173.5 26.79 0.0519 0.0256 1.46 - 1.32 143 143 100.0 7.61 99.1 21.39 0.0651 0.0309 1.32 - 1.23 136 136 100.0 7.45 108.4 21.53 0.0671 0.0316 1.23 - 1.15 150 151 99.3 7.09 120.2 22.29 0.0669 0.0325 1.15 - 1.09 147 147 100.0 6.11 104.3 18.01 0.0665 0.0374 1.09 - 1.04 148 148 100.0 5.77 69.1 16.14 0.0853 0.0463 1.04 - 1.00 145 145 100.0 5.28 56.9 13.03 0.0876 0.0532 1.00 - 0.96 171 171 100.0 5.04 52.0 11.84 0.0987 0.0579 0.96 - 0.93 138 138 100.0 4.33 40.1 9.22 0.1163 0.0766 0.93 - 0.90 171 172 99.4 3.81 28.4 6.89 0.1237 0.1071 0.90 - 0.87 181 181 100.0 3.41 24.6 5.56 0.1562 0.1332 0.87 - 0.85 144 144 100.0 3.35 20.7 5.19 0.1789 0.1547 0.85 - 0.83 155 155 100.0 2.84 22.3 4.27 0.1873 0.1732 0.83 - 0.81 175 176 99.4 2.60 17.4 3.77 0.1807 0.2120 0.81 - 0.79 181 183 98.9 2.46 17.5 3.62 0.2044 0.2289 0.79 - 0.77 107 111 96.4 2.12 16.4 3.33 0.2131 0.2619 ------------------------------------------------------------------------------ 0.87 - 0.77 826 833 99.2 2.73 19.6 4.18 0.1830 0.1929 Inf - 0.77 2709 2724 99.4 5.03 108.6 14.03 0.0512 0.0402 Merged [A], lowest resolution = 6.31 Angstroms, 287 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh115.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C8H8F1N1O2 Formula weight = 169.15 Tentative Z (number of formula units/cell) = 12.0 giving rho = 1.490, non-H atomic volume = 15.7 and following cell contents and analysis: C 96.00 56.80 % H 96.00 4.77 % N 12.00 8.28 % O 24.00 18.92 % F 12.00 11.23 % F(000) = 1056.0 Mo-K(alpha) radiation Mu (mm-1) = 0.12 ------------------------------------------------------------------------------- File 2008lsh115.ins set up as follows: TITL 2008lsh115 in C2/c CELL 0.71073 20.7183 12.6104 9.1726 90.000 109.300 90.000 ZERR 12.00 0.0007 0.0005 0.0003 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O F UNIT 96 96 12 24 12 TEMP 0.02 TREF HKLF 4 END -------------------------------------------------------------------------------