+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2008lsh093 started at 14:46:41 on 06-Nov-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 11.080 7.615 13.357 90.00 110.89 90.00 14547 Reflections read from file 2008lsh093.hkl; mean (I/sigma) = 4.36 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7285 7269 7272 7264 10913 9716 9734 14547 N (int>3sigma) = 0 4180 4145 4009 4287 6167 5666 5649 8441 Mean intensity = 0.0 10.6 10.8 9.7 10.7 10.4 10.2 10.6 10.5 Mean int/sigma = 0.0 4.4 4.4 4.2 4.6 4.3 4.4 4.5 4.5 Lattice type: P chosen Volume: 1052.86 ------------------------------------------------------------------------------- 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: 7.615 11.080 13.357 110.89 90.00 90.00 Niggli form: a.a = 57.98 b.b = 122.78 c.c = 178.40 b.c = -52.77 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) = 0.037 [ 2073] Cell: 11.080 7.615 13.357 90.00 110.89 90.00 Volume: 1052.86 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 7285 7269 7272 7264 10913 9716 9734 14547 N (int>3sigma) = 0 4180 4145 4009 4287 6167 5666 5649 8441 Mean intensity = 0.0 10.6 10.8 9.7 10.7 10.4 10.2 10.6 10.5 Mean int/sigma = 0.0 4.4 4.4 4.2 4.6 4.3 4.4 4.5 4.5 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.985 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 7 710 721 701 N I>3s 0 7 276 279 0.2 0.3 14.3 14.7 0.7 0.6 3.6 3.6 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 0.037 2073 0.7 / 3.6 3.43 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh093.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.15 133 141 94.3 6.01 56.5 20.71 0.0305 0.0467 2.15 - 1.68 135 135 100.0 7.09 27.6 20.05 0.0369 0.0383 1.68 - 1.46 141 141 100.0 7.33 16.5 19.11 0.0453 0.0374 1.46 - 1.32 144 144 100.0 7.37 10.7 15.83 0.0620 0.0489 1.32 - 1.22 138 138 100.0 7.20 9.1 13.76 0.0704 0.0505 1.22 - 1.15 133 133 100.0 7.47 11.4 14.11 0.0641 0.0500 1.15 - 1.09 140 140 100.0 7.41 9.2 12.03 0.0730 0.0569 1.09 - 1.04 143 143 100.0 7.32 6.6 10.55 0.0995 0.0691 1.04 - 1.00 137 137 100.0 7.09 6.1 9.07 0.0995 0.0681 1.00 - 0.96 151 151 100.0 6.19 4.2 8.21 0.1215 0.0858 0.96 - 0.93 154 155 99.4 5.61 2.7 6.38 0.1799 0.1067 0.93 - 0.90 146 146 100.0 5.15 3.1 6.65 0.1608 0.1074 0.90 - 0.87 183 183 100.0 4.43 2.5 5.52 0.1879 0.1322 0.87 - 0.84 207 207 100.0 3.53 1.8 3.92 0.2387 0.1847 0.84 - 0.82 152 152 100.0 3.20 1.9 3.66 0.2442 0.2027 0.82 - 0.80 163 163 100.0 2.97 1.5 3.01 0.3083 0.2862 0.80 - 0.78 191 191 100.0 2.80 1.9 3.04 0.2189 0.2315 0.78 - 0.77 3 4 75.0 0.75 0.2 0.16 3.2031 ------------------------------------------------------------------------------ 0.87 - 0.77 780 781 99.9 3.20 1.8 3.49 0.2439 0.2171 Inf - 0.77 2594 2604 99.6 5.59 9.3 9.75 0.0640 0.0612 Merged [A], lowest resolution = 6.86 Angstroms, 422 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh093.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C10H10F3N1O1 Formula weight = 217.19 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.370, non-H atomic volume = 17.5 and following cell contents and analysis: C 40.00 55.30 % H 40.00 4.64 % N 4.00 6.45 % O 4.00 7.37 % F 12.00 26.24 % F(000) = 448.0 Mo-K(alpha) radiation Mu (mm-1) = 0.12 ------------------------------------------------------------------------------- File p21c.ins set up as follows: TITL p21c in P2(1)/c CELL 0.71073 13.3567 7.6145 11.0805 90.000 110.890 90.000 ZERR 4.00 0.0004 0.0003 0.0003 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O F UNIT 40 40 4 4 12 TEMP 0.04 TREF HKLF 4 END -------------------------------------------------------------------------------