+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2008src0818 started at 09:11:08 on 08-Jul-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.813 8.896 10.362 74.04 78.85 88.96 16046 Reflections read from file 2008src0818.hkl; mean (I/sigma) = 15.43 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 8069 8029 8056 7996 12077 10699 10701 16046 N (int>3sigma) = 0 7016 7055 6991 7024 10531 9267 9202 13918 Mean intensity = 0.0 67.4 66.1 63.9 67.8 65.8 66.4 64.9 65.9 Mean int/sigma = 0.0 15.6 15.5 15.3 15.5 15.5 15.5 15.3 15.5 Lattice type: P chosen Volume: 765.80 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 8.813 8.896 10.362 74.04 78.85 88.96 Niggli form: a.a = 77.67 b.b = 79.14 c.c = 107.37 b.c = 25.34 a.c = 17.65 a.b = 1.42 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(sym) = 0.000 [ 0] Cell: 8.813 8.896 10.362 74.04 78.85 88.96 Volume: 765.80 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 8069 8029 8056 7996 12077 10699 10701 16046 N (int>3sigma) = 0 7016 7055 6991 7024 10531 9267 9202 13918 Mean intensity = 0.0 67.4 66.1 63.9 67.8 65.8 66.4 64.9 65.9 Mean int/sigma = 0.0 15.6 15.5 15.3 15.5 15.5 15.5 15.3 15.5 Crystal system A and Lattice type P selected Mean |E*E-1| = 1.013 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absences not required for triclinic 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] P-1 # 2 centro 1 8646 0.000 0 0.0 / 15.5 0.86 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 15.5 8.48 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008src0818.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.05 177 189 93.7 6.74 196.7 61.62 0.0256 0.0173 2.05 - 1.65 177 179 98.9 7.43 152.3 70.82 0.0262 0.0133 1.65 - 1.44 182 183 99.5 7.64 98.1 65.16 0.0272 0.0127 1.44 - 1.31 179 179 100.0 7.56 62.0 50.98 0.0297 0.0145 1.31 - 1.22 180 180 100.0 6.74 60.1 43.31 0.0280 0.0164 1.22 - 1.14 199 199 100.0 5.68 80.4 41.56 0.0240 0.0190 1.14 - 1.08 211 211 100.0 5.39 73.5 37.53 0.0268 0.0213 1.08 - 1.03 193 193 100.0 4.87 45.7 29.49 0.0293 0.0244 1.03 - 0.99 180 180 100.0 4.43 34.2 26.94 0.0336 0.0276 0.99 - 0.95 238 238 100.0 3.63 29.0 22.62 0.0338 0.0340 0.95 - 0.92 202 202 100.0 3.34 25.1 19.85 0.0316 0.0366 0.92 - 0.89 211 211 100.0 3.09 16.7 14.88 0.0403 0.0445 0.89 - 0.87 185 185 100.0 3.08 15.5 13.94 0.0457 0.0487 0.87 - 0.85 183 183 100.0 2.95 16.4 13.13 0.0393 0.0480 0.85 - 0.83 196 196 100.0 2.86 13.1 11.49 0.0480 0.0587 0.83 - 0.81 222 222 100.0 2.78 16.3 12.18 0.0447 0.0578 0.81 - 0.79 250 250 100.0 2.58 15.0 11.03 0.0479 0.0639 0.79 - 0.77 152 161 94.4 2.19 10.3 8.63 0.0583 0.0829 ------------------------------------------------------------------------------ 0.87 - 0.77 1105 1114 99.2 2.71 14.1 11.50 0.0468 0.0600 Inf - 0.77 3517 3541 99.3 4.53 51.4 29.99 0.0281 0.0229 Merged [A], lowest resolution = 6.19 Angstroms, 501 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008src0818.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C6H19N2O10B5 Formula weight = 333.28 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.445, non-H atomic volume = 16.6 and following cell contents and analysis: C 12.00 21.62 % H 38.00 5.75 % B 10.00 16.22 % N 4.00 8.41 % O 20.00 48.01 % F(000) = 348.0 Mo-K(alpha) radiation Mu (mm-1) = 0.12 ------------------------------------------------------------------------------- File 2008src0818.ins set up as follows: TITL 2008src0818 in P-1 CELL 0.71073 8.8129 8.8960 10.3618 74.043 78.854 88.962 ZERR 2.00 0.0002 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H B N O UNIT 12 38 10 4 20 TEMP 0.18 TREF HKLF 4 END 16046 Reflections written to new reflection file 2008src0818.hkl -------------------------------------------------------------------------------