+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2010src0796 started at 13:19:59 on 24-Aug-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 4.130 12.951 13.083 62.71 86.50 86.55 10310 Reflections read from file 2010src0796.hkl; mean (I/sigma) = 5.58 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5120 5170 5140 5188 7715 6855 6908 10310 N (int>3sigma) = 0 2721 2807 2780 2775 4154 3702 3716 5520 Mean intensity = 0.0 124.6 123.3 139.4 121.0 129.1 132.8 112.8 124.1 Mean int/sigma = 0.0 5.7 5.7 5.7 5.7 5.7 5.7 5.7 5.7 Lattice type: P chosen Volume: 620.35 ------------------------------------------------------------------------------- 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: 4.130 12.951 13.083 62.71 86.50 86.55 Niggli form: a.a = 17.06 b.b = 167.74 c.c = 171.16 b.c = 77.69 a.c = 3.30 a.b = 3.22 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.653 deg. MONOCLINIC C-lattice R(sym) = 0.596 [ 1344] Cell: 22.232 13.547 4.130 90.08 94.08 89.35 Volume: 1240.70 Matrix: 0.0000 -1.0000 -1.0000 0.0000 1.0000 -1.0000 1.0000 0.0000 0.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. TRICLINIC P-lattice R(sym) = 0.000 [ 0] Cell: 4.130 12.951 13.083 62.71 86.50 86.55 Volume: 620.35 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Option B selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5120 5170 5140 5188 7715 6855 6908 10310 N (int>3sigma) = 0 2721 2807 2780 2775 4154 3702 3716 5520 Mean intensity = 0.0 124.6 123.3 139.4 121.0 129.1 132.8 112.8 124.1 Mean int/sigma = 0.0 5.7 5.7 5.7 5.7 5.7 5.7 5.7 5.7 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.994 [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 / 5.7 1.84 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 5.7 8.58 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2010src0796.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.05 144 147 98.0 5.99 631.2 31.56 0.0274 0.0220 2.05 - 1.66 145 145 100.0 6.18 214.5 25.78 0.0451 0.0276 1.66 - 1.43 154 154 100.0 5.75 113.8 18.75 0.0625 0.0363 1.43 - 1.31 145 145 100.0 5.77 53.3 13.09 0.1007 0.0536 1.31 - 1.22 155 155 100.0 5.12 74.7 13.86 0.0768 0.0496 1.22 - 1.14 159 159 100.0 4.21 82.0 12.79 0.0789 0.0573 1.14 - 1.07 177 178 99.4 4.03 78.2 12.19 0.0882 0.0592 1.07 - 1.02 168 168 100.0 3.69 44.9 8.21 0.1116 0.0877 1.02 - 0.98 171 171 100.0 3.65 28.2 6.14 0.1521 0.1271 0.98 - 0.95 146 147 99.3 3.03 31.4 5.78 0.1384 0.1319 0.95 - 0.92 172 172 100.0 2.75 24.2 4.32 0.1675 0.1867 0.92 - 0.89 160 162 98.8 2.42 22.0 3.47 0.2047 0.2257 0.89 - 0.87 144 144 100.0 2.44 20.1 3.16 0.2262 0.2426 0.87 - 0.84 188 191 98.4 2.27 15.8 2.58 0.2637 0.3283 0.84 - 0.82 197 202 97.5 2.11 13.9 2.33 0.2952 0.3778 0.82 - 0.80 180 184 97.8 2.11 13.1 2.12 0.3363 0.4168 0.80 - 0.78 225 235 95.7 1.86 14.3 2.05 0.3572 0.4291 0.78 - 0.76 33 67 49.3 0.57 14.2 1.47 0.2515 0.5568 ------------------------------------------------------------------------------ 0.85 - 0.76 757 812 93.2 1.93 13.9 2.16 0.3221 0.4088 Inf - 0.76 2863 2926 97.8 3.52 78.6 9.17 0.0575 0.0660 Merged [A], lowest resolution = 6.77 Angstroms, 129 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2010src0796.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C16H13N1O2 Formula weight = 251.28 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.345, non-H atomic volume = 16.3 and following cell contents and analysis: C 32.00 76.48 % H 26.00 5.21 % N 2.00 5.57 % O 4.00 12.73 % F(000) = 264.0 Mo-K(alpha) radiation Mu (mm-1) = 0.09 ------------------------------------------------------------------------------- File 2010src0796a.ins set up as follows: TITL 2010src0796a in P-1 CELL 0.71073 4.1302 12.9513 13.0829 62.708 86.495 86.546 ZERR 2.00 0.0002 0.0009 0.0009 0.003 0.004 0.004 LATT 1 SFAC C H N O UNIT 32 26 2 4 TEMP 0.02 TREF HKLF 4 END 10310 Reflections written to new reflection file 2010src0796a.hkl -------------------------------------------------------------------------------