+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2008src0842 started at 14:43:51 on 15-Jul-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 9.550 10.319 11.103 104.44 107.83 104.17 21248 Reflections read from file 2008src0842.hkl; mean (I/sigma) = 8.05 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 10618 10643 10669 10663 15965 14128 14149 21248 N (int>3sigma) = 0 7177 7241 7236 7212 10827 9628 9560 14483 Mean intensity = 0.0 24.2 24.0 23.6 22.6 23.9 22.7 23.1 22.7 Mean int/sigma = 0.0 8.2 8.2 8.1 8.1 8.1 8.1 8.1 8.1 Lattice type: P chosen Volume: 945.55 ------------------------------------------------------------------------------- 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: 9.550 10.319 11.103 104.44 107.83 104.17 Niggli form: a.a = 91.20 b.b = 106.48 c.c = 123.29 b.c = -28.56 a.c = -32.46 a.b = -24.12 ------------------------------------------------------------------------------- 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: 9.550 10.319 11.103 104.44 107.83 104.17 Volume: 945.55 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 10618 10643 10669 10663 15965 14128 14149 21248 N (int>3sigma) = 0 7177 7241 7236 7212 10827 9628 9560 14483 Mean intensity = 0.0 24.2 24.0 23.6 22.6 23.9 22.7 23.1 22.7 Mean int/sigma = 0.0 8.2 8.2 8.1 8.1 8.1 8.1 8.1 8.1 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.995 [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 / 8.1 1.32 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 8.1 8.08 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008src0842.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.06 222 228 97.4 6.47 94.9 43.75 0.0261 0.0195 2.06 - 1.65 224 224 100.0 6.48 51.6 41.71 0.0308 0.0177 1.65 - 1.44 231 231 100.0 6.74 29.9 34.60 0.0408 0.0212 1.44 - 1.31 220 220 100.0 6.57 25.3 27.74 0.0420 0.0250 1.31 - 1.21 240 240 100.0 6.47 21.0 23.73 0.0528 0.0293 1.21 - 1.14 228 228 100.0 6.53 25.7 24.04 0.0503 0.0301 1.14 - 1.08 252 252 100.0 6.42 19.1 19.34 0.0575 0.0357 1.08 - 1.03 238 238 100.0 6.46 15.7 17.27 0.0694 0.0396 1.03 - 0.99 247 247 100.0 5.68 10.9 13.71 0.0815 0.0499 0.99 - 0.95 263 263 100.0 5.20 9.4 11.44 0.0871 0.0626 0.95 - 0.92 263 264 99.6 4.49 8.5 9.50 0.0995 0.0735 0.92 - 0.89 267 267 100.0 4.23 5.9 7.97 0.1209 0.0964 0.89 - 0.86 328 328 100.0 3.48 5.5 6.18 0.1306 0.1181 0.86 - 0.84 234 235 99.6 2.92 4.2 4.83 0.1497 0.1664 0.84 - 0.82 259 259 100.0 2.61 5.1 4.92 0.1368 0.1596 0.82 - 0.80 291 291 100.0 2.55 5.2 4.41 0.1390 0.1675 0.80 - 0.78 322 327 98.5 2.38 4.4 3.91 0.1565 0.1971 0.78 - 0.77 7 25 28.0 0.36 5.1 4.90 0.0118 0.1902 ------------------------------------------------------------------------------ 0.87 - 0.77 1353 1377 98.3 2.70 4.9 4.71 0.1421 0.1635 Inf - 0.77 4336 4367 99.3 4.87 18.6 16.45 0.0482 0.0407 Merged [A], lowest resolution = 6.33 Angstroms, 648 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008src0842.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C21H19N1O5S1 Formula weight = 397.45 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.396, non-H atomic volume = 16.9 and following cell contents and analysis: C 42.00 63.46 % H 38.00 4.82 % N 2.00 3.52 % O 10.00 20.13 % S 2.00 8.07 % F(000) = 416.0 Mo-K(alpha) radiation Mu (mm-1) = 0.20 ------------------------------------------------------------------------------- File 2008src0842.ins set up as follows: TITL 2008src0842 in P-1 CELL 0.71073 9.5497 10.3189 11.1034 104.436 107.828 104.170 ZERR 2.00 0.0004 0.0004 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H N O S UNIT 42 38 2 10 2 TEMP 0.12 TREF HKLF 4 END -------------------------------------------------------------------------------