+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2009/1 for Windows + + Copyright(C) 2009 Bruker-AXS All Rights Reserved + + 2009src1065 started at 12:03:07 on 05-Oct-2009 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 7.983 8.877 12.193 95.87 107.22 114.50 12793 Reflections read from file 2009src1065.hkl; mean (I/sigma) = 6.68 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 6389 6383 6426 6435 9599 8516 8504 12793 N (int>3sigma) = 0 3616 3600 3616 3643 5416 4793 4834 7262 Mean intensity = 0.0 112.0 96.9 103.7 105.9 104.2 105.3 102.3 104.2 Mean int/sigma = 0.0 6.7 6.7 6.7 6.7 6.7 6.8 6.8 6.8 Lattice type: P chosen Volume: 725.49 ------------------------------------------------------------------------------- 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: 7.983 8.877 12.193 95.87 107.22 114.50 Niggli form: a.a = 63.73 b.b = 78.81 c.c = 148.67 b.c = -11.06 a.c = -28.81 a.b = -29.39 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(sym) = 0.000 [ 0] Cell: 7.983 8.877 12.193 95.87 107.22 114.50 Volume: 725.49 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 6389 6383 6426 6435 9599 8516 8504 12793 N (int>3sigma) = 0 3616 3600 3616 3643 5416 4793 4834 7262 Mean intensity = 0.0 112.0 96.9 103.7 105.9 104.2 105.3 102.3 104.2 Mean int/sigma = 0.0 6.7 6.7 6.7 6.7 6.7 6.8 6.8 6.8 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.954 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absences not required for triclinic 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] P-1 # 2 centro 1 8646 0.000 0 0.0 / 6.8 1.51 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 6.8 6.38 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2009src1065.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.05 170 174 97.7 6.56 615.4 43.11 0.0247 0.0191 2.05 - 1.66 167 167 100.0 6.63 198.3 33.90 0.0358 0.0210 1.66 - 1.45 173 173 100.0 6.40 92.3 23.54 0.0539 0.0287 1.45 - 1.31 177 177 100.0 6.04 58.8 17.83 0.0707 0.0378 1.31 - 1.22 170 170 100.0 5.58 60.5 17.74 0.0754 0.0409 1.22 - 1.14 182 182 100.0 4.66 53.0 13.45 0.0726 0.0499 1.14 - 1.09 173 173 100.0 4.20 52.7 12.45 0.0750 0.0570 1.09 - 1.04 167 167 100.0 4.00 37.0 10.19 0.0861 0.0709 1.04 - 1.00 176 176 100.0 3.84 28.0 8.82 0.1040 0.0856 1.00 - 0.96 216 216 100.0 3.51 23.4 7.53 0.1256 0.1088 0.96 - 0.93 182 182 100.0 2.88 13.7 4.38 0.1850 0.1975 0.93 - 0.90 177 180 98.3 2.66 14.0 3.85 0.2120 0.2074 0.90 - 0.88 174 174 100.0 2.56 11.1 3.17 0.2378 0.2675 0.88 - 0.86 171 174 98.3 2.40 8.7 2.54 0.3084 0.3572 0.86 - 0.83 266 272 97.8 2.34 10.6 2.79 0.2605 0.3105 0.83 - 0.81 200 202 99.0 2.21 7.9 2.10 0.3305 0.4340 0.81 - 0.79 238 242 98.3 2.12 6.8 1.79 0.3805 0.5174 0.79 - 0.76 146 200 73.0 1.40 7.4 1.77 0.3772 0.5148 ------------------------------------------------------------------------------ 0.86 - 0.76 931 998 93.3 2.08 8.4 2.21 0.3163 0.4112 Inf - 0.76 3325 3401 97.8 3.76 67.6 11.14 0.0476 0.0506 Merged [A], lowest resolution = 6.96 Angstroms, 203 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2009src1065.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C12H18N3O3F3 Formula weight = 309.28 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.416, non-H atomic volume = 17.3 and following cell contents and analysis: C 24.00 46.60 % H 36.00 5.87 % N 6.00 13.59 % O 6.00 15.52 % F 6.00 18.43 % F(000) = 324.0 Mo-K(alpha) radiation Mu (mm-1) = 0.13 ------------------------------------------------------------------------------- File 2009src1065.ins set up as follows: TITL 2009src1065 in P-1 CELL 0.71073 7.9832 8.8773 12.1929 95.866 107.215 114.500 ZERR 2.00 0.0006 0.0007 0.0010 0.003 0.004 0.004 LATT 1 SFAC C H N O F UNIT 24 36 6 6 6 TEMP 0.05 TREF HKLF 4 END -------------------------------------------------------------------------------