+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2010sl0009 started at 20:41:05 on 23-Dec-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 3.688 24.527 48.796 90.00 90.00 90.00 9824 Reflections read from file 2010sl0009.hkl; mean (I/sigma) = 2.92 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 0 0 0 5077 0 6555 6554 9824 N (int>3sigma) = 0 0 0 0 1748 0 2226 2249 3328 Mean intensity = 0.0 0.0 0.0 0.0 16.8 0.0 15.9 16.0 15.6 Mean int/sigma = 0.0 0.0 0.0 0.0 3.1 0.0 3.0 3.1 3.0 Lattice type: F chosen Volume: 4413.68 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.5000 -0.5000 0.0000 0.5000 0.0000 -0.5000 Unitcell: 3.688 12.401 24.468 89.36 85.68 81.45 Niggli form: a.a = 13.60 b.b = 153.79 c.c = 598.67 b.c = 3.40 a.c = 6.80 a.b = 6.80 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. ORTHORHOMBIC F-lattice R(sym) = 0.138 [ 3080] Cell: 3.688 24.527 48.796 90.00 90.00 90.00 Volume: 4413.68 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. MONOCLINIC C-lattice R(sym) = 0.108 [ 2083] Cell: 3.688 48.796 12.401 90.00 98.55 90.00 Volume: 2206.84 Matrix:-1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.5000 -0.5000 0.0000 ------------------------------------------------------------------------------ Option C: FOM = 0.000 deg. MONOCLINIC C-lattice R(sym) = 0.110 [ 2049] Cell: 3.688 24.527 24.468 90.00 94.32 90.00 Volume: 2206.84 Matrix:-1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.5000 0.0000 -0.5000 ------------------------------------------------------------------------------ Option D: FOM = 0.000 deg. MONOCLINIC C-lattice R(sym) = 0.126 [ 1753] Cell: 24.527 3.688 27.307 90.00 116.69 90.00 Volume: 2206.84 Matrix: 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.5000 -0.5000 Option B selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4905 4905 0 4910 4905 6544 6542 9824 N (int>3sigma) = 0 1605 1605 0 1645 1605 2207 2202 3328 Mean intensity = 0.0 14.4 14.4 0.0 14.0 14.4 14.9 15.8 15.6 Mean int/sigma = 0.0 2.9 2.9 0.0 2.9 2.9 3.0 3.0 3.0 Crystal system M and Lattice type C selected Mean |E*E-1| = 0.842 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -c- N 64 N I>3s 0 1.2 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 0.108 2083 0.6 / 3.0 5.52 [B] Cc # 9 non-cen 1 566 0.108 2083 0.6 / 3.0 5.19 Option [B] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2010sl0009.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.11 126 132 95.5 6.29 72.0 20.58 0.0561 0.0403 2.11 - 1.68 126 131 96.2 6.53 36.9 17.18 0.0912 0.0466 1.68 - 1.48 129 130 99.2 6.72 17.3 13.35 0.1536 0.0618 1.48 - 1.33 132 132 100.0 5.54 11.1 9.18 0.1987 0.1071 1.33 - 1.22 140 140 100.0 4.90 12.9 6.83 0.1581 0.0962 1.22 - 1.16 126 126 100.0 4.58 10.3 5.74 0.2575 0.1663 1.16 - 1.10 137 137 100.0 4.39 10.9 6.20 0.1966 0.1240 1.10 - 1.05 129 129 100.0 4.09 10.2 5.07 0.2129 0.1463 1.05 - 1.01 133 134 99.3 3.51 7.3 3.27 0.3565 0.2839 1.01 - 0.97 136 136 100.0 3.19 5.5 3.01 0.3752 0.3361 0.97 - 0.93 167 169 98.8 3.14 7.1 1.95 0.4856 0.4405 0.93 - 0.90 160 163 98.2 2.64 5.9 1.40 0.5446 0.5421 0.90 - 0.88 145 145 100.0 2.83 2.9 1.37 0.6068 0.7794 0.88 - 0.85 175 187 93.6 2.60 2.5 1.18 0.5794 0.8294 0.85 - 0.83 146 160 91.2 2.45 1.6 0.80 0.7155 1.3869 0.83 - 0.81 147 161 91.3 2.43 2.0 0.71 0.7578 1.3469 0.81 - 0.79 163 176 92.6 2.30 2.1 0.63 0.8010 1.2846 0.79 - 0.76 87 180 48.3 1.06 1.5 0.57 0.8195 1.5944 ------------------------------------------------------------------------------ 0.86 - 0.76 657 800 82.1 2.13 1.9 0.77 0.7227 1.2605 Inf - 0.76 2504 2668 93.9 3.68 11.6 5.21 0.1502 0.1811 Merged [A], lowest resolution = 6.78 Angstroms, 253 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2010sl0009.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C13H6F5N Formula weight = 271.19 Tentative Z (number of formula units/cell) = 8.0 giving rho = 1.632, non-H atomic volume = 14.5 and following cell contents and analysis: C 104.00 57.58 % H 48.00 2.23 % N 8.00 5.17 % F 40.00 35.03 % F(000) = 1088.0 Mo-K(alpha) radiation Mu (mm-1) = 0.16 ------------------------------------------------------------------------------- File 2010sl0009a.ins set up as follows: TITL 2010sl0009a in Cc CELL 0.71073 3.6878 48.7964 12.4014 90.000 98.551 90.000 ZERR 8.00 0.0003 0.0040 0.0012 0.000 0.000 0.000 LATT -7 SYMM X, -Y, 0.5+Z SFAC C H N F UNIT 104 48 8 40 TEMP 0.02 TREF HKLF 4 END 9824 Reflections written to new reflection file 2010sl0009a.hkl -------------------------------------------------------------------------------