+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2010src0793 started at 16:12:31 on 17-Aug-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.117 9.256 9.393 62.29 80.93 72.18 10051 Reflections read from file 2010src0793.hkl; mean (I/sigma) = 7.54 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5019 5012 5047 5037 7539 6663 6714 10051 N (int>3sigma) = 0 3417 3422 3503 3488 5171 4542 4524 6921 Mean intensity = 0.0 123.5 140.4 144.0 149.3 136.0 139.4 114.2 145.9 Mean int/sigma = 0.0 7.5 7.6 7.6 7.6 7.5 7.5 7.4 7.6 Lattice type: P chosen Volume: 594.64 ------------------------------------------------------------------------------- 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: 8.117 9.256 9.393 62.29 80.93 72.18 Niggli form: a.a = 65.88 b.b = 85.67 c.c = 88.22 b.c = 40.42 a.c = 12.01 a.b = 22.99 ------------------------------------------------------------------------------- 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: 8.117 9.256 9.393 62.29 80.93 72.18 Volume: 594.64 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 5019 5012 5047 5037 7539 6663 6714 10051 N (int>3sigma) = 0 3417 3422 3503 3488 5171 4542 4524 6921 Mean intensity = 0.0 123.5 140.4 144.0 149.3 136.0 139.4 114.2 145.9 Mean int/sigma = 0.0 7.5 7.6 7.6 7.6 7.5 7.5 7.4 7.6 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.974 [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 / 7.6 1.33 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 7.6 7.11 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2010src0793.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.05 141 146 96.6 6.21 579.0 35.86 0.0321 0.0225 2.05 - 1.63 144 144 100.0 6.22 284.7 32.04 0.0429 0.0245 1.63 - 1.43 148 148 100.0 5.93 135.4 23.98 0.0509 0.0298 1.43 - 1.30 143 143 100.0 5.85 96.0 19.96 0.0640 0.0346 1.30 - 1.21 145 145 100.0 4.95 100.5 17.55 0.0580 0.0396 1.21 - 1.13 164 164 100.0 4.68 135.7 17.99 0.0513 0.0380 1.13 - 1.07 154 154 100.0 3.82 104.3 14.98 0.0571 0.0470 1.07 - 1.02 165 165 100.0 3.93 66.8 12.32 0.0764 0.0547 1.02 - 0.98 159 159 100.0 3.46 50.2 10.01 0.0845 0.0703 0.98 - 0.94 176 177 99.4 2.97 48.7 8.66 0.0909 0.0798 0.94 - 0.91 165 165 100.0 2.69 33.8 6.99 0.1071 0.1118 0.91 - 0.88 185 185 100.0 2.44 28.5 5.64 0.1226 0.1351 0.88 - 0.85 197 199 99.0 2.42 23.3 4.94 0.1439 0.1571 0.85 - 0.83 174 177 98.3 2.16 24.1 4.38 0.1403 0.1777 0.83 - 0.81 152 155 98.1 2.17 23.7 4.09 0.1344 0.1798 0.81 - 0.79 193 199 97.0 2.01 20.0 3.57 0.1586 0.2179 0.79 - 0.76 132 186 71.0 1.31 16.9 3.14 0.1805 0.2717 ------------------------------------------------------------------------------ 0.86 - 0.76 786 853 92.1 1.98 21.8 3.99 0.1469 0.1957 Inf - 0.76 2737 2811 97.4 3.58 97.3 12.67 0.0501 0.0482 Merged [A], lowest resolution = 6.45 Angstroms, 186 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2010src0793.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C16H13N1O1 Formula weight = 235.28 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.314, non-H atomic volume = 16.5 and following cell contents and analysis: C 32.00 81.68 % H 26.00 5.57 % N 2.00 5.95 % O 2.00 6.80 % F(000) = 248.0 Mo-K(alpha) radiation Mu (mm-1) = 0.08 ------------------------------------------------------------------------------- File 2010src0793a.ins set up as follows: TITL 2010src0793a in P-1 CELL 0.71073 8.1168 9.2556 9.3927 62.290 80.933 72.180 ZERR 2.00 0.0004 0.0004 0.0003 0.002 0.003 0.002 LATT 1 SFAC C H N O UNIT 32 26 2 2 TEMP 0.05 TREF HKLF 4 END 10051 Reflections written to new reflection file 2010src0793a.hkl -------------------------------------------------------------------------------