++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008lsh053 started at 15:47:09 on 21-Jul-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 27.097 4.578 9.901 90.00 96.28 90.00 9376 Reflections read from file 2008lsh053.hkl; mean (I/sigma) = 6.17 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4631 4631 0 4582 4631 6298 6273 9376 N (int>3sigma) = 0 2496 2496 0 2055 2496 3693 3694 5555 Mean intensity = 0.0 130.2 130.2 0.0 46.2 130.2 131.5 130.8 129.6 Mean int/sigma = 0.0 5.8 5.8 0.0 4.5 5.8 6.2 6.3 6.3 Lattice type: C chosen Volume: 1220.84 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.5000 -0.5000 0.0000 Unitcell: 4.578 9.901 13.741 83.81 80.41 90.00 Niggli form: a.a = 20.96 b.b = 98.02 c.c = 188.80 b.c = 14.67 a.c = 10.48 a.b = 0.00 ------------------------------------------------------------------------------- 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 [ 1182] Cell: 27.097 4.578 9.901 90.00 96.28 90.00 Volume: 1220.84 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 4631 4631 0 4582 4631 6298 6273 9376 N (int>3sigma) = 0 2496 2496 0 2055 2496 3693 3694 5555 Mean intensity = 0.0 130.2 130.2 0.0 46.2 130.2 131.5 130.8 129.6 Mean int/sigma = 0.0 5.8 5.8 0.0 4.5 5.8 6.2 6.3 6.3 Crystal system M and Lattice type C selected Mean |E*E-1| = 0.993 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -c- N 502 N I>3s 16 3.0 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] C2/c # 15 centro 1 3696 0.033 1182 0.8 / 6.3 1.90 [B] Cc # 9 non-cen 1 566 0.033 1182 0.8 / 6.3 8.59 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh053.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.15 83 87 95.4 9.85 499.7 34.08 0.0357 0.0209 2.15 - 1.65 93 93 100.0 11.83 241.9 31.51 0.0435 0.0207 1.65 - 1.45 80 81 98.8 9.10 141.8 24.99 0.0558 0.0285 1.45 - 1.30 97 98 99.0 7.78 95.4 19.17 0.0698 0.0387 1.30 - 1.20 82 82 100.0 7.50 106.9 20.01 0.0582 0.0397 1.20 - 1.10 123 123 100.0 6.67 82.7 16.69 0.0791 0.0465 1.10 - 1.05 88 88 100.0 6.09 41.0 12.72 0.0982 0.0556 1.05 - 1.00 92 92 100.0 5.70 52.3 11.54 0.0985 0.0574 1.00 - 0.95 118 118 100.0 4.76 27.1 7.32 0.1604 0.1075 0.95 - 0.90 132 132 100.0 4.47 29.0 7.51 0.1406 0.1020 0.90 - 0.85 192 194 99.0 4.28 20.5 6.00 0.1837 0.1324 0.85 - 0.80 228 229 99.6 3.87 18.3 4.69 0.2229 0.1675 0.80 - 0.76 179 195 91.8 2.85 11.1 3.13 0.3528 0.3009 ------------------------------------------------------------------------------ 0.90 - 0.76 599 618 96.9 3.68 16.9 4.64 0.2248 0.1801 Inf - 0.76 1587 1612 98.4 5.82 81.3 12.68 0.0569 0.0455 Merged [A], lowest resolution = 6.73 Angstroms, 185 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh053.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C9H8F3N1O2 Formula weight = 219.16 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.192, non-H atomic volume = 20.3 and following cell contents and analysis: C 36.00 49.32 % H 32.00 3.68 % N 4.00 6.39 % O 8.00 14.60 % F 12.00 26.01 % F(000) = 448.0 Mo-K(alpha) radiation Mu (mm-1) = 0.11 ------------------------------------------------------------------------------- File 2008lsh053.ins set up as follows: TITL 2008lsh053 in C2/c CELL 0.71073 27.0970 4.5781 9.9007 90.000 96.281 90.000 ZERR 4.00 0.0055 0.0007 0.0019 0.000 0.008 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O F UNIT 36 32 4 8 12 TEMP 0.01 TREF HKLF 4 END -------------------------------------------------------------------------------