+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2010sl0004 started at 22:24:51 on 27-Nov-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 12.848 3.747 21.526 90.00 97.29 90.00 14663 Reflections read from file 2010sl0004.hkl; mean (I/sigma) = 4.38 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7328 7315 7327 7352 10985 9785 9759 14663 N (int>3sigma) = 0 3812 3267 3871 3380 5475 5189 5087 7701 Mean intensity = 0.0 12.9 8.2 11.4 9.1 10.8 12.2 12.3 12.2 Mean int/sigma = 0.0 4.5 3.8 4.5 3.9 4.2 4.5 4.4 4.5 Lattice type: P chosen Volume: 1028.00 ------------------------------------------------------------------------------- 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: 3.747 12.848 21.526 97.29 90.00 90.00 Niggli form: a.a = 14.04 b.b = 165.06 c.c = 463.38 b.c = -35.10 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) = 0.048 [ 1874] Cell: 12.848 3.747 21.526 90.00 97.29 90.00 Volume: 1028.00 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 7328 7315 7327 7352 10985 9785 9759 14663 N (int>3sigma) = 0 3812 3267 3871 3380 5475 5189 5087 7701 Mean intensity = 0.0 12.9 8.2 11.4 9.1 10.8 12.2 12.3 12.2 Mean int/sigma = 0.0 4.5 3.8 4.5 3.9 4.2 4.5 4.4 4.5 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.962 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 7 1221 1238 1223 N I>3s 1 415 415 2 0.6 13.8 13.6 0.4 1.5 3.5 3.4 0.6 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)/n # 14 centro 1 19410 0.048 1874 1.5 / 3.4 3.54 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2010sl0004.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.20 138 146 94.5 5.72 59.0 16.41 0.0529 0.0372 2.20 - 1.73 139 139 100.0 6.80 33.5 19.05 0.0440 0.0376 1.73 - 1.51 137 137 100.0 7.61 20.5 19.96 0.0596 0.0363 1.51 - 1.35 145 145 100.0 7.39 10.7 16.06 0.0707 0.0409 1.35 - 1.24 144 144 100.0 7.44 12.0 15.10 0.0686 0.0434 1.24 - 1.17 145 145 100.0 7.43 10.5 12.63 0.0760 0.0442 1.17 - 1.11 145 145 100.0 7.54 11.1 12.55 0.0767 0.0461 1.11 - 1.05 162 162 100.0 7.25 10.0 13.58 0.1068 0.0532 1.05 - 1.00 158 158 100.0 6.58 6.5 10.44 0.1208 0.0700 1.00 - 0.96 159 159 100.0 5.86 4.8 7.83 0.1402 0.0896 0.96 - 0.93 144 144 100.0 4.86 4.5 6.06 0.2003 0.2229 0.93 - 0.90 176 176 100.0 4.45 2.0 4.22 0.2588 0.1880 0.90 - 0.87 193 193 100.0 3.87 2.6 4.28 0.2345 0.1845 0.87 - 0.85 143 144 99.3 3.15 1.7 3.15 0.3041 0.2741 0.85 - 0.83 147 147 100.0 3.14 2.4 3.53 0.2417 0.2222 0.83 - 0.81 168 169 99.4 2.87 1.7 2.59 0.3103 0.3124 0.81 - 0.79 171 171 100.0 2.89 1.6 2.30 0.3093 0.3574 0.79 - 0.77 103 118 87.3 2.20 1.7 2.12 0.3199 0.3668 ------------------------------------------------------------------------------ 0.87 - 0.77 796 813 97.9 2.94 2.0 2.86 0.2790 0.2808 Inf - 0.77 2717 2742 99.1 5.35 10.4 9.33 0.0767 0.0633 Merged [A], lowest resolution = 6.58 Angstroms, 385 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2010sl0004.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C13H8F3N1 Formula weight = 235.20 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.520, non-H atomic volume = 15.1 and following cell contents and analysis: C 52.00 66.38 % H 32.00 3.43 % N 4.00 5.96 % F 12.00 24.23 % F(000) = 480.0 Mo-K(alpha) radiation Mu (mm-1) = 0.13 ------------------------------------------------------------------------------- File 2010sl0004a.ins set up as follows: TITL 2010sl0004a in P2(1)/n CELL 0.71073 12.8476 3.7474 21.5262 90.000 97.291 90.000 ZERR 4.00 0.0008 0.0002 0.0014 0.000 0.003 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N F UNIT 52 32 4 12 TEMP 0.03 TREF HKLF 4 END 14663 Reflections written to new reflection file 2010sl0004a.hkl -------------------------------------------------------------------------------