++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION Ver. 5.1/NT + + COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems All Rights Reserved + + 2007src0348 started at 15:53:57 on 14-MAR-0 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 15.514 5.632 18.737 90.00 93.04 90.00 20110 Reflections read from file 2007src0348.hkl; mean (I/sigma) = 5.69 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 10070 10069 10047 10047 15093 13436 13410 20110 N (int>3sigma) = 0 5825 5202 5599 5314 8313 7512 7600 11309 Mean intensity = 0.0 150.4 117.3 152.2 123.4 140.0 143.8 141.2 142.2 Mean int/sigma = 0.0 5.9 5.3 5.8 5.4 5.7 5.8 5.8 5.8 Lattice type: P chosen Volume: 1634.80 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 5.632 15.514 18.737 93.04 90.00 90.00 Niggli form: a.a = 31.72 b.b = 240.68 c.c = 351.06 b.c = -15.40 a.c = 0.00 a.b = 0.00 ------------------------------------------------------------------------------- SEARCH FOR HIGHER METRIC SYMMETRY ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(int) = 0.077 [ 15970] Cell: 15.514 5.632 18.737 90.00 93.04 90.00 Volume: 1634.80 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 10070 10069 10047 10047 15093 13436 13410 20110 N (int>3sigma) = 0 5825 5202 5599 5314 8313 7512 7600 11309 Mean intensity = 0.0 150.4 117.3 152.2 123.4 140.0 143.8 141.2 142.2 Mean int/sigma = 0.0 5.9 5.3 5.8 5.4 5.7 5.8 5.8 5.8 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.970 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 12 1132 1135 1125 N I>3s 0 397 396 19 0.8 168.0 168.0 5.0 0.3 4.5 4.5 0.6 Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] P2(1)/n # 14 centro 1 19410 0.077 15970 0.6 / 4.5 2.56 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C22H18O2 Formula weight = 314.36 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.277, non-H atomic volume = 17.0 and following cell contents and analysis: C 88.00 84.05 % H 72.00 5.77 % O 8.00 10.18 % F(000) = 664.0 Mo-K(alpha) radiation Mu (mm-1) = 0.08 ------------------------------------------------------------------------------- File 2007src0348.ins set up as follows: TITL 2007src0348 in P2(1)/n CELL 0.71073 15.5139 5.6320 18.7366 90.000 93.038 90.000 ZERR 4.00 0.0003 0.0001 0.0004 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H O UNIT 88 72 8 TEMP 0.2 TREF HKLF 4 END -------------------------------------------------------------------------------