++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007may0004 started at 16:48:31 on 08-Jun-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 22.245 5.119 15.607 90.00 95.84 90.00 11102 Reflections read from file 2007may0004.hkl; mean (I/sigma) = 4.58 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5545 5545 0 5560 5545 7425 7393 11102 N (int>3sigma) = 0 2250 2250 0 2259 2250 3369 3330 5006 Mean intensity = 0.0 8.3 8.3 0.0 10.3 8.3 11.7 11.5 11.7 Mean int/sigma = 0.0 4.1 4.1 0.0 4.3 4.1 4.7 4.7 4.7 Lattice type: C chosen Volume: 1768.05 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 1.0000 0.0000 -0.5000 0.5000 0.0000 0.0000 0.0000 1.0000 Unitcell: 5.119 11.413 15.607 84.31 90.00 77.04 Niggli form: a.a = 26.21 b.b = 130.26 c.c = 243.59 b.c = 17.66 a.c = 0.00 a.b = 13.10 ------------------------------------------------------------------------------- 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) = 0.058 [ 1608] Cell: 22.245 5.119 15.607 90.00 95.84 90.00 Volume: 1768.05 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 5545 5545 0 5560 5545 7425 7393 11102 N (int>3sigma) = 0 2250 2250 0 2259 2250 3369 3330 5006 Mean intensity = 0.0 8.3 8.3 0.0 10.3 8.3 11.7 11.5 11.7 Mean int/sigma = 0.0 4.1 4.1 0.0 4.3 4.1 4.7 4.7 4.7 Crystal system M and Lattice type C selected Mean |E*E-1| = 1.018 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -c- N 742 N I>3s 2 0.5 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 0.058 1608 0.6 / 4.7 2.71 [B] Cc # 9 non-cen 1 566 0.058 1608 0.6 / 4.7 10.56 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007may0004.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.15 117 125 93.6 6.35 58.7 26.27 0.0360 0.0224 2.15 - 1.65 127 127 100.0 7.61 20.1 26.40 0.0511 0.0265 1.65 - 1.45 120 120 100.0 8.06 16.3 21.03 0.0586 0.0300 1.45 - 1.30 125 125 100.0 7.93 6.4 12.27 0.1168 0.0547 1.30 - 1.20 141 141 100.0 6.92 7.7 11.81 0.0984 0.0546 1.20 - 1.10 175 175 100.0 6.12 10.4 12.60 0.0835 0.0521 1.10 - 1.00 249 249 100.0 5.40 6.1 8.61 0.1419 0.0815 1.00 - 0.95 172 172 100.0 4.25 4.7 5.98 0.1879 0.1169 0.95 - 0.90 208 208 100.0 3.59 3.5 4.04 0.2493 0.1696 0.90 - 0.85 246 246 100.0 3.35 2.3 2.99 0.3456 0.2738 0.85 - 0.80 339 339 100.0 3.04 2.1 2.36 0.4365 0.3629 0.80 - 0.77 247 250 98.8 2.64 1.4 1.54 0.6538 0.6189 ------------------------------------------------------------------------------ 0.90 - 0.77 832 835 99.6 3.01 1.9 2.30 0.4372 0.3869 Inf - 0.77 2266 2277 99.5 4.88 8.7 8.95 0.0820 0.0731 Merged [A], lowest resolution = 5.53 Angstroms, 326 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007may0004.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C11H8O3 Formula weight = 188.17 Tentative Z (number of formula units/cell) = 6.0 giving rho = 1.060, non-H atomic volume = 21.0 and following cell contents and analysis: C 66.00 70.21 % H 48.00 4.29 % O 18.00 25.51 % F(000) = 588.0 Mo-K(alpha) radiation Mu (mm-1) = 0.08 ------------------------------------------------------------------------------- File 2007may0004.ins set up as follows: TITL 2007may0004 in C2/c CELL 0.71073 22.2448 5.1191 15.6074 90.000 95.838 90.000 ZERR 6.00 0.0016 0.0002 0.0010 0.000 0.003 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H O UNIT 66 48 18 TEMP 0.02 TREF HKLF 4 END -------------------------------------------------------------------------------