++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008lsh028 started at 23:03:05 on 12-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 9.753 5.172 17.811 90.00 89.97 90.00 9185 Reflections read from file 2008lsh028.hkl; mean (I/sigma) = 4.87 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4588 4559 4575 4566 6861 6147 6138 9185 N (int>3sigma) = 0 2371 2297 2410 2322 3539 3209 3199 4801 Mean intensity = 0.0 138.1 120.2 155.0 118.6 137.8 129.6 128.8 131.6 Mean int/sigma = 0.0 4.9 4.8 5.1 4.7 4.9 4.9 5.0 5.0 Lattice type: P chosen Volume: 898.37 ------------------------------------------------------------------------------- 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: 5.172 9.753 17.811 89.97 90.00 90.00 Niggli form: a.a = 26.75 b.b = 95.12 c.c = 317.24 b.c = 0.09 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 = 0.029 deg. ORTHORHOMBIC P-lattice R(sym) = 0.089 [ 2503] Cell: 5.172 9.753 17.811 89.97 90.00 90.00 Volume: 898.37 Matrix: 0.0000 -1.0000 0.0000 -1.0000 0.0000 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 4559 4588 4575 4566 6861 6138 6147 9185 N (int>3sigma) = 0 2297 2371 2410 2322 3539 3199 3209 4801 Mean intensity = 0.0 120.2 138.1 155.0 118.6 137.8 128.8 129.6 131.6 Mean int/sigma = 0.0 4.8 4.9 5.1 4.7 4.9 5.0 4.9 5.0 Crystal system O and Lattice type P selected Mean |E*E-1| = 0.779 [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 659 680 653 5 294 303 295 12 176 169 165 33 N I>3s 311 350 261 0 154 180 120 0 122 93 93 0 248.8 284.7 151.2 2.1 373.3 610.9 426.9 8.5 265.6 100.2 219.9 5.2 5.0 5.5 4.0 0.3 5.4 6.4 4.7 0.8 6.4 4.9 5.6 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] P2(1)2(1)2(1) # 19 chiral 1 5917 0.089 2503 0.8 / 4.0 2.99 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh028.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.25 64 70 91.4 8.66 892.4 34.34 0.0556 0.0237 2.25 - 1.70 69 69 100.0 12.23 330.5 35.01 0.0716 0.0248 1.70 - 1.45 82 82 100.0 11.13 137.8 26.78 0.0932 0.0319 1.45 - 1.30 69 69 100.0 11.57 65.7 18.27 0.1344 0.0436 1.30 - 1.20 76 76 100.0 10.20 52.7 14.80 0.1727 0.0571 1.20 - 1.10 95 95 100.0 9.21 60.7 16.00 0.1544 0.0513 1.10 - 1.00 138 138 100.0 8.17 40.9 11.43 0.2137 0.0733 1.00 - 0.95 98 99 99.0 6.89 23.6 7.72 0.3290 0.1149 0.95 - 0.90 112 113 99.1 6.06 11.6 4.18 0.6540 0.2348 0.90 - 0.85 128 128 100.0 4.68 13.1 3.18 0.7232 0.3268 0.85 - 0.80 185 185 100.0 4.12 8.6 2.04 1.0561 0.5816 0.80 - 0.75 151 216 69.9 2.39 7.4 1.27 1.5113 1.0702 ------------------------------------------------------------------------------ 0.85 - 0.75 336 401 83.8 3.19 8.1 1.70 1.2065 0.7828 Inf - 0.75 1267 1340 94.6 6.85 94.1 11.44 0.1031 0.0559 Merged [A], lowest resolution = 5.94 Angstroms, 526 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh028.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C9H8F3N1O1 Formula weight = 203.16 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.502, non-H atomic volume = 16.0 and following cell contents and analysis: C 36.00 53.20 % H 32.00 3.97 % N 4.00 6.90 % O 4.00 7.88 % F 12.00 28.06 % F(000) = 416.0 Mo-K(alpha) radiation Mu (mm-1) = 0.14 ------------------------------------------------------------------------------- File P212121.ins set up as follows: TITL P212121 in P2(1)2(1)2(1) CELL 0.71073 5.1717 9.7527 17.8113 90.000 90.000 90.000 ZERR 4.00 0.0008 0.0013 0.0024 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 O F UNIT 36 32 4 4 12 TEMP 0.02 TREF HKLF 4 END 9185 Reflections written to new reflection file P212121.hkl -------------------------------------------------------------------------------