++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007jmw0007 started at 18:58:31 on 27-Feb-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 7.817 9.241 10.061 85.45 67.97 79.53 10247 Reflections read from file 2007jmw0007.hkl; mean (I/sigma) = 8.18 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5083 5095 5120 5121 7649 6851 6829 10247 N (int>3sigma) = 0 4006 4037 4103 4059 6073 5417 5348 8032 Mean intensity = 0.0 42.6 46.3 44.7 45.5 44.5 45.8 43.6 45.3 Mean int/sigma = 0.0 8.2 8.3 8.5 8.3 8.4 8.3 8.2 8.2 Lattice type: P chosen Volume: 662.48 ------------------------------------------------------------------------------- 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: 7.817 9.241 10.061 85.45 67.97 79.53 Niggli form: a.a = 61.11 b.b = 85.40 c.c = 101.23 b.c = 7.38 a.c = 29.50 a.b = 13.12 ------------------------------------------------------------------------------- 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: 7.817 9.241 10.061 85.45 67.97 79.53 Volume: 662.48 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 5083 5095 5120 5121 7649 6851 6829 10247 N (int>3sigma) = 0 4006 4037 4103 4059 6073 5417 5348 8032 Mean intensity = 0.0 42.6 46.3 44.7 45.5 44.5 45.8 43.6 45.3 Mean int/sigma = 0.0 8.2 8.3 8.5 8.3 8.4 8.3 8.2 8.2 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.888 [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 / 8.2 1.87 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 8.2 3.66 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007jmw0007.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 154 160 96.3 5.24 153.9 28.35 0.0468 0.0308 2.05 - 1.60 179 179 100.0 5.21 90.8 25.86 0.0462 0.0308 1.60 - 1.40 170 170 100.0 5.12 44.6 22.37 0.0545 0.0341 1.40 - 1.25 204 204 100.0 5.12 45.0 22.40 0.0569 0.0355 1.25 - 1.15 195 195 100.0 4.63 44.5 19.78 0.0577 0.0383 1.15 - 1.05 304 304 100.0 3.97 33.1 16.40 0.0606 0.0450 1.05 - 1.00 171 172 99.4 3.60 23.0 14.24 0.0812 0.0554 1.00 - 0.95 233 233 100.0 3.26 19.6 12.20 0.0802 0.0621 0.95 - 0.90 290 292 99.3 2.80 15.3 9.81 0.0883 0.0768 0.90 - 0.85 347 348 99.7 2.36 12.7 8.11 0.0855 0.0976 0.85 - 0.80 461 468 98.5 1.90 10.2 6.34 0.1005 0.1257 0.80 - 0.77 313 341 91.8 1.60 11.2 5.91 0.0908 0.1313 ------------------------------------------------------------------------------ 0.90 - 0.77 1121 1157 96.9 1.95 11.2 6.77 0.0919 0.1174 Inf - 0.77 3021 3066 98.5 3.34 33.4 13.88 0.0567 0.0487 Merged [A], lowest resolution = 6.55 Angstroms, 172 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007jmw0007.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C12H17B1O4S1 Formula weight = 268.13 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.344, non-H atomic volume = 18.4 and following cell contents and analysis: C 24.00 53.75 % H 34.00 6.39 % B 2.00 4.03 % O 8.00 23.87 % S 2.00 11.96 % F(000) = 284.0 Mo-K(alpha) radiation Mu (mm-1) = 0.25 ------------------------------------------------------------------------------- File 2007jmw0007.ins set up as follows: TITL 2007jmw0007 in P-1 CELL 0.71073 7.8170 9.2412 10.0613 85.450 67.970 79.532 ZERR 2.00 0.0003 0.0002 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H B O S UNIT 24 34 2 8 2 TEMP 0.02 TREF HKLF 4 END -------------------------------------------------------------------------------