+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2010sl0010 started at 09:16:25 on 27-Dec-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 6.593 7.409 21.482 90.00 90.00 90.00 7761 Reflections read from file 2010sl0010.hkl; mean (I/sigma) = 5.70 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3863 3895 3864 3862 5811 5174 5184 7761 N (int>3sigma) = 0 2221 2230 2169 2197 3310 2927 2942 4423 Mean intensity = 0.0 14.8 15.9 15.2 15.6 15.3 15.6 15.9 15.3 Mean int/sigma = 0.0 5.7 5.8 5.8 5.7 5.8 5.8 5.8 5.8 Lattice type: P chosen Volume: 1049.39 ------------------------------------------------------------------------------- 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: 6.593 7.409 21.482 90.00 90.00 90.00 Niggli form: a.a = 43.47 b.b = 54.89 c.c = 461.49 b.c = 0.00 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. ORTHORHOMBIC P-lattice R(sym) = 0.066 [ 2895] Cell: 6.593 7.409 21.482 90.00 90.00 90.00 Volume: 1049.39 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 3863 3895 3864 3862 5811 5174 5184 7761 N (int>3sigma) = 0 2221 2230 2169 2197 3310 2927 2942 4423 Mean intensity = 0.0 14.8 15.9 15.2 15.6 15.3 15.6 15.9 15.3 Mean int/sigma = 0.0 5.7 5.8 5.8 5.7 5.8 5.8 5.8 5.8 Crystal system O and Lattice type P selected Mean |E*E-1| = 0.806 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: b-- c-- n-- 21-- -c- -a- -n- -21- --a --b --n --21 N 420 401 403 9 307 309 316 10 126 126 120 21 N I>3s 215 187 198 0 179 188 167 0 74 68 64 0 11.8 26.3 25.1 0.2 14.2 22.0 15.5 0.2 23.3 19.8 7.4 0.3 5.5 5.0 5.2 0.3 6.5 7.3 5.9 0.5 6.3 5.3 5.3 0.5 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)2(1)2(1) # 19 chiral 1 5917 0.066 2895 0.5 / 5.0 2.55 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2010sl0010.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.25 74 80 92.5 8.10 70.3 40.19 0.0332 0.0194 2.25 - 1.75 74 74 100.0 9.11 29.9 35.97 0.0474 0.0240 1.75 - 1.51 75 75 100.0 7.60 22.4 26.43 0.0609 0.0332 1.51 - 1.36 75 75 100.0 7.04 11.0 17.46 0.0824 0.0438 1.36 - 1.25 76 76 100.0 6.76 10.1 15.23 0.0992 0.0506 1.25 - 1.17 84 84 100.0 6.20 11.0 14.48 0.1030 0.0530 1.17 - 1.10 76 76 100.0 5.50 11.1 12.34 0.0995 0.0596 1.10 - 1.05 89 89 100.0 5.17 9.7 11.21 0.1072 0.0703 1.05 - 1.00 86 86 100.0 4.72 6.2 8.37 0.1357 0.0991 1.00 - 0.96 82 82 100.0 4.83 4.5 6.95 0.1728 0.1203 0.96 - 0.93 84 84 100.0 4.42 3.3 4.78 0.2377 0.1715 0.93 - 0.90 84 84 100.0 4.31 2.8 4.07 0.2533 0.2076 0.90 - 0.87 98 98 100.0 4.39 2.5 3.57 0.2955 0.2464 0.87 - 0.84 100 100 100.0 4.09 2.0 2.76 0.3388 0.3332 0.84 - 0.82 87 87 100.0 3.67 1.7 2.08 0.3430 0.4224 0.82 - 0.80 98 98 100.0 3.93 1.5 1.97 0.4250 0.4915 0.80 - 0.78 97 97 100.0 3.59 1.6 1.77 0.4135 0.5184 0.78 - 0.77 1 1 100.0 2.00 0.9 0.93 1.0000 1.0716 ------------------------------------------------------------------------------ 0.87 - 0.77 414 414 100.0 3.85 1.8 2.26 0.3643 0.4100 Inf - 0.77 1440 1446 99.6 5.37 10.9 11.42 0.0721 0.0630 Merged [A], lowest resolution = 6.59 Angstroms, 247 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2010sl0010.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C13H8F3N Formula weight = 235.20 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.489, non-H atomic volume = 15.4 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 2010sl0010a.ins set up as follows: TITL 2010sl0010a in P2(1)2(1)2(1) CELL 0.71073 6.5932 7.4090 21.4824 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0005 0.0015 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N F UNIT 52 32 4 12 TEMP 0.05 TREF HKLF 4 END 7761 Reflections written to new reflection file 2010sl0010a.hkl -------------------------------------------------------------------------------