+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2007/1 for Windows + + Copyright(C) 2007 Bruker-AXS All Rights Reserved + + 2007src1376 started at 11:11:07 on 24-Oct-2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 5.332 12.943 20.240 71.81 89.32 78.63 23476 Reflections read from file 2007src1376.hkl; mean (I/sigma) = 7.03 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 11717 11783 11722 11755 17611 15696 15691 23476 N (int>3sigma) = 0 8579 8527 8556 8551 12831 11533 11537 17233 Mean intensity = 0.0 128.5 137.2 127.2 134.8 131.0 129.2 132.1 130.0 Mean int/sigma = 0.0 7.1 7.0 7.1 7.0 7.0 7.1 7.1 7.1 Lattice type: P chosen Volume: 1299.02 ------------------------------------------------------------------------------- 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: 5.332 12.943 20.240 71.81 89.32 78.63 Niggli form: a.a = 28.43 b.b = 167.51 c.c = 409.64 b.c = 81.79 a.c = 1.29 a.b = 13.60 ------------------------------------------------------------------------------- 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: 5.332 12.943 20.240 71.81 89.32 78.63 Volume: 1299.02 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 11717 11783 11722 11755 17611 15696 15691 23476 N (int>3sigma) = 0 8579 8527 8556 8551 12831 11533 11537 17233 Mean intensity = 0.0 128.5 137.2 127.2 134.8 131.0 129.2 132.1 130.0 Mean int/sigma = 0.0 7.1 7.0 7.1 7.0 7.0 7.1 7.1 7.1 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.983 [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 / 7.1 1.45 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 7.1 7.64 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007src1376.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.08 303 309 98.1 9.38 448.7 32.95 0.0581 0.0273 2.08 - 1.65 309 309 100.0 6.41 265.7 24.79 0.0583 0.0345 1.65 - 1.44 310 310 100.0 5.53 128.1 20.21 0.0600 0.0373 1.44 - 1.31 303 303 100.0 5.10 117.7 19.38 0.0639 0.0401 1.31 - 1.22 316 316 100.0 4.87 98.2 17.29 0.0692 0.0430 1.22 - 1.14 342 342 100.0 4.18 124.5 16.39 0.0721 0.0455 1.14 - 1.08 300 301 99.7 3.97 62.8 14.04 0.0744 0.0512 1.08 - 1.04 307 307 100.0 3.72 52.8 12.26 0.0813 0.0586 1.04 - 1.00 321 321 100.0 3.49 55.8 12.23 0.0785 0.0596 1.00 - 0.96 365 367 99.5 3.34 35.3 9.89 0.0955 0.0733 0.96 - 0.93 303 304 99.7 3.26 37.0 9.12 0.0953 0.0758 0.93 - 0.90 344 349 98.6 2.97 31.4 8.41 0.0957 0.0881 0.90 - 0.87 442 443 99.8 2.97 37.0 9.00 0.0930 0.0825 0.87 - 0.85 311 315 98.7 2.73 32.7 7.56 0.0997 0.0963 0.85 - 0.83 352 354 99.4 2.73 25.4 7.00 0.1190 0.1092 0.83 - 0.81 365 375 97.3 2.45 20.3 5.91 0.1263 0.1379 0.81 - 0.79 400 404 99.0 2.49 20.6 5.67 0.1305 0.1412 0.79 - 0.76 295 482 61.2 1.23 20.3 4.65 0.1302 0.1607 ------------------------------------------------------------------------------ 0.85 - 0.76 1556 1762 88.3 2.20 22.6 5.99 0.1216 0.1304 Inf - 0.76 5988 6211 96.4 3.78 85.5 12.79 0.0654 0.0486 Merged [A], lowest resolution = 6.58 Angstroms, 334 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007src1376.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C28H32N2S4 Formula weight = 524.83 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.342, non-H atomic volume = 19.1 and following cell contents and analysis: C 56.00 64.08 % H 64.00 6.15 % N 4.00 5.34 % S 8.00 24.44 % F(000) = 556.0 Mo-K(alpha) radiation Mu (mm-1) = 0.39 ------------------------------------------------------------------------------- File 2007src1376.ins set up as follows: TITL 2007src1376 in P-1 CELL 0.71073 5.3320 12.9425 20.2396 71.806 89.317 78.634 ZERR 2.00 0.0004 0.0009 0.0015 0.003 0.003 0.004 LATT 1 SFAC C H N S UNIT 56 64 4 8 TEMP 0.005 TREF HKLF 4 END 23476 Reflections written to new reflection file 2007src1376.hkl -------------------------------------------------------------------------------