+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2008lsh119 started at 21:43:59 on 08-Nov-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.278 7.086 14.715 90.00 97.23 90.00 13178 Reflections read from file 2008lsh119.hkl; mean (I/sigma) = 10.03 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 6611 6622 6631 6618 9932 8787 8808 13178 N (int>3sigma) = 0 4749 5068 5153 5000 7485 6708 6746 10078 Mean intensity = 0.0 28.5 34.1 30.4 30.1 31.0 33.5 32.7 32.5 Mean int/sigma = 0.0 9.4 10.0 10.2 9.9 9.9 10.0 10.1 10.1 Lattice type: P chosen Volume: 856.29 ------------------------------------------------------------------------------- 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: 7.086 8.278 14.715 97.23 90.00 90.00 Niggli form: a.a = 50.22 b.b = 68.52 c.c = 216.52 b.c = -15.33 a.c = 0.00 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 P-lattice R(sym) = 0.028 [ 1591] Cell: 8.278 7.086 14.715 90.00 97.23 90.00 Volume: 856.29 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 6611 6622 6631 6618 9932 8787 8808 13178 N (int>3sigma) = 0 4749 5068 5153 5000 7485 6708 6746 10078 Mean intensity = 0.0 28.5 34.1 30.4 30.1 31.0 33.5 32.7 32.5 Mean int/sigma = 0.0 9.4 10.0 10.2 9.9 9.9 10.0 10.1 10.1 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.979 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 17 608 616 614 N I>3s 0 272 4 276 0.2 42.6 0.2 42.2 0.8 7.5 0.7 7.4 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)/c # 14 centro 1 19410 0.028 1591 0.8 / 7.4 1.50 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh119.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.14 108 114 94.7 6.38 134.3 32.51 0.0465 0.0391 2.14 - 1.70 107 108 99.1 7.87 86.7 42.63 0.0346 0.0195 1.70 - 1.47 109 110 99.1 7.99 56.1 41.94 0.0298 0.0183 1.47 - 1.34 108 108 100.0 8.44 39.5 41.60 0.0341 0.0186 1.34 - 1.24 107 107 100.0 8.30 35.6 35.58 0.0342 0.0214 1.24 - 1.16 122 122 100.0 8.21 33.4 34.09 0.0363 0.0212 1.16 - 1.09 128 128 100.0 8.14 26.2 30.10 0.0381 0.0228 1.09 - 1.04 114 114 100.0 8.25 29.5 30.70 0.0426 0.0254 1.04 - 0.99 146 146 100.0 7.60 19.5 24.32 0.0486 0.0267 0.99 - 0.95 141 141 100.0 6.80 12.9 19.55 0.0610 0.0334 0.95 - 0.91 148 148 100.0 5.96 11.4 17.02 0.0655 0.0398 0.91 - 0.88 147 147 100.0 5.09 7.2 13.45 0.0900 0.0514 0.88 - 0.86 112 112 100.0 4.48 7.3 11.89 0.0895 0.0566 0.86 - 0.83 164 164 100.0 3.79 6.4 10.57 0.0903 0.0672 0.83 - 0.81 141 141 100.0 3.33 5.3 8.66 0.0863 0.0796 0.81 - 0.79 132 132 100.0 3.07 5.1 8.36 0.0961 0.0888 0.79 - 0.77 88 91 96.7 2.65 5.5 7.08 0.0862 0.0940 ------------------------------------------------------------------------------ 0.86 - 0.77 585 588 99.5 3.40 5.9 9.34 0.0894 0.0760 Inf - 0.77 2122 2133 99.5 6.18 28.2 23.22 0.0421 0.0302 Merged [A], lowest resolution = 6.80 Angstroms, 433 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh119.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C7H7F3N2O1 Formula weight = 192.14 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.490, non-H atomic volume = 16.5 and following cell contents and analysis: C 28.00 43.76 % H 28.00 3.67 % N 8.00 14.58 % O 4.00 8.33 % F 12.00 29.66 % F(000) = 392.0 Mo-K(alpha) radiation Mu (mm-1) = 0.15 ------------------------------------------------------------------------------- File 2008lsh119.ins set up as follows: TITL 2008lsh119 in P2(1)/c CELL 0.71073 8.2778 7.0864 14.7146 90.000 97.230 90.000 ZERR 4.00 0.0003 0.0002 0.0005 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O F UNIT 28 28 8 4 12 TEMP 0.26 TREF HKLF 4 END -------------------------------------------------------------------------------