++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2009src0664 started at 01:26:23 on 07-Jul-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 13.399 8.234 22.801 90.00 96.36 90.00 18358 Reflections read from file 2009src0664.hkl; mean (I/sigma) = 5.77 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 9176 9176 0 9206 9176 12229 12246 18358 N (int>3sigma) = 0 4619 4619 0 4926 4619 6738 6755 10045 Mean intensity = 0.0 11.0 11.0 0.0 11.2 11.0 12.7 12.4 12.8 Mean int/sigma = 0.0 5.4 5.4 0.0 5.7 5.4 5.8 5.9 5.9 Lattice type: C chosen Volume: 2500.20 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): -0.5000 0.5000 0.0000 -0.5000 -0.5000 0.0000 0.0000 0.0000 1.0000 Unitcell: 7.863 7.863 22.801 84.59 84.59 63.14 Niggli form: a.a = 61.83 b.b = 61.83 c.c = 519.90 b.c = 16.91 a.c = 16.91 a.b = 27.93 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC C-lattice R(sym) = 0.033 [ 2626] Cell: 13.399 8.234 22.801 90.00 96.36 90.00 Volume: 2500.20 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 9176 9176 0 9206 9176 12229 12246 18358 N (int>3sigma) = 0 4619 4619 0 4926 4619 6738 6755 10045 Mean intensity = 0.0 11.0 11.0 0.0 11.2 11.0 12.7 12.4 12.8 Mean int/sigma = 0.0 5.4 5.4 0.0 5.7 5.4 5.8 5.9 5.9 Crystal system M and Lattice type C selected Mean |E*E-1| = 1.038 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -c- N 785 N I>3s 0 0.2 0.6 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] C2/c # 15 centro 1 3696 0.033 2626 0.6 / 5.9 2.39 [B] Cc # 9 non-cen 1 566 0.033 2626 0.6 / 5.9 11.16 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2009src0664.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.15 155 158 98.1 6.94 80.3 33.22 0.0326 0.0224 2.15 - 1.65 176 176 100.0 7.84 28.3 31.18 0.0396 0.0215 1.65 - 1.45 158 158 100.0 8.04 13.4 22.57 0.0491 0.0262 1.45 - 1.30 171 171 100.0 8.04 9.8 20.18 0.0654 0.0314 1.30 - 1.20 180 180 100.0 8.53 11.6 20.67 0.0592 0.0309 1.20 - 1.10 244 244 100.0 8.44 11.6 18.95 0.0671 0.0321 1.10 - 1.05 161 161 100.0 7.71 9.4 15.91 0.0878 0.0401 1.05 - 1.00 176 176 100.0 6.93 6.2 12.99 0.1026 0.0500 1.00 - 0.95 244 244 100.0 6.29 4.6 9.26 0.1288 0.0664 0.95 - 0.90 273 273 100.0 5.38 3.8 7.46 0.1518 0.0891 0.90 - 0.85 363 363 100.0 4.17 2.6 5.38 0.2022 0.1449 0.85 - 0.80 441 442 99.8 3.54 2.2 3.88 0.2307 0.2046 0.80 - 0.77 336 346 97.1 3.19 1.7 2.67 0.3111 0.3056 ------------------------------------------------------------------------------ 0.90 - 0.77 1140 1151 99.0 3.63 2.2 4.00 0.2344 0.2050 Inf - 0.77 3078 3092 99.5 5.94 10.8 12.90 0.0610 0.0431 Merged [A], lowest resolution = 7.00 Angstroms, 623 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2009src0664.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C17H14O Formula weight = 234.28 Tentative Z (number of formula units/cell) = 8.0 giving rho = 1.245, non-H atomic volume = 17.4 and following cell contents and analysis: C 136.00 87.15 % H 112.00 6.02 % O 8.00 6.83 % F(000) = 992.0 Mo-K(alpha) radiation Mu (mm-1) = 0.08 ------------------------------------------------------------------------------- File 2009src0664.ins set up as follows: TITL 2009src0664 in C2/c CELL 0.71073 13.3991 8.2341 22.8014 90.000 96.356 90.000 ZERR 8.00 0.0005 0.0003 0.0008 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H O UNIT 136 112 8 TEMP 0.1 TREF HKLF 4 END -------------------------------------------------------------------------------