+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2007/1 for Windows + + Copyright(C) 2007 Bruker-AXS All Rights Reserved + + 2007src1312 started at 14:22:20 on 08-Oct-2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 9.706 14.181 11.926 90.00 91.71 90.00 19105 Reflections read from file 2007src1312.hkl; mean (I/sigma) = 9.65 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 9606 9547 9583 9427 14368 12683 12797 19105 N (int>3sigma) = 0 7325 7062 7319 6861 10853 9562 9733 14456 Mean intensity = 0.0 151.0 131.5 147.1 126.3 143.3 150.6 151.7 149.1 Mean int/sigma = 0.0 9.8 9.3 9.7 9.0 9.6 9.7 9.7 9.7 Lattice type: P chosen Volume: 1640.71 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 Unitcell: 9.706 11.926 14.181 90.00 90.00 91.71 Niggli form: a.a = 94.20 b.b = 142.22 c.c = 201.10 b.c = 0.00 a.c = 0.00 a.b = -3.46 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.023 [ 3268] Cell: 9.706 14.181 11.926 90.00 91.71 90.00 Volume: 1640.71 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 9606 9547 9583 9427 14368 12683 12797 19105 N (int>3sigma) = 0 7325 7062 7319 6861 10853 9562 9733 14456 Mean intensity = 0.0 151.0 131.5 147.1 126.3 143.3 150.6 151.7 149.1 Mean int/sigma = 0.0 9.8 9.3 9.7 9.0 9.6 9.7 9.7 9.7 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.925 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 21 486 487 461 N I>3s 3 249 243 18 4.8 193.6 193.1 1.5 1.5 8.1 8.0 0.8 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)/n # 14 centro 1 19410 0.023 3268 1.5 / 8.0 1.63 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007src1312.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.13 197 205 96.1 7.72 662.9 44.81 0.0230 0.0192 2.13 - 1.68 202 202 100.0 8.27 301.7 42.77 0.0297 0.0184 1.68 - 1.46 209 209 100.0 8.29 136.7 34.91 0.0408 0.0209 1.46 - 1.32 208 208 100.0 7.81 106.8 29.19 0.0486 0.0242 1.32 - 1.22 214 214 100.0 6.26 99.5 25.51 0.0452 0.0282 1.22 - 1.15 201 201 100.0 6.05 147.8 26.50 0.0431 0.0264 1.15 - 1.09 198 198 100.0 5.58 116.9 24.84 0.0490 0.0291 1.09 - 1.04 232 232 100.0 5.24 81.4 20.64 0.0578 0.0355 1.04 - 1.00 204 204 100.0 4.97 63.4 18.28 0.0674 0.0395 1.00 - 0.96 240 240 100.0 4.05 51.5 13.67 0.0709 0.0495 0.96 - 0.93 212 212 100.0 3.65 49.1 12.62 0.0700 0.0552 0.93 - 0.90 231 231 100.0 3.36 35.8 10.51 0.0836 0.0686 0.90 - 0.87 275 277 99.3 3.23 31.6 9.34 0.0871 0.0778 0.87 - 0.85 209 209 100.0 3.06 26.5 8.14 0.1127 0.0950 0.85 - 0.83 214 215 99.5 3.00 26.5 7.83 0.1050 0.0974 0.83 - 0.81 242 245 98.8 2.93 26.3 7.30 0.0974 0.1022 0.81 - 0.79 271 272 99.6 2.85 23.2 6.44 0.1149 0.1145 0.79 - 0.77 163 192 84.9 2.14 25.6 6.21 0.1107 0.1244 ------------------------------------------------------------------------------ 0.87 - 0.77 1192 1226 97.2 2.84 26.2 7.37 0.1049 0.1031 Inf - 0.77 3922 3966 98.9 4.82 106.1 18.84 0.0389 0.0322 Merged [A], lowest resolution = 6.72 Angstroms, 435 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007src1312.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C22H16O4 Formula weight = 344.36 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.394, non-H atomic volume = 15.8 and following cell contents and analysis: C 88.00 76.73 % H 64.00 4.68 % O 16.00 18.58 % F(000) = 720.0 Mo-K(alpha) radiation Mu (mm-1) = 0.10 ------------------------------------------------------------------------------- File 2007src1312.ins set up as follows: TITL 2007src1312 in P2(1)/n CELL 0.71073 9.7058 14.1810 11.9258 90.000 91.715 90.000 ZERR 4.00 0.0003 0.0005 0.0004 0.000 0.002 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H O UNIT 88 64 16 TEMP 0.08 TREF HKLF 4 END 19105 Reflections written to new reflection file 2007src1312.hkl -------------------------------------------------------------------------------