XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 8.451 11.797 14.488 104.81 103.71 98.48 11386 reflections read from file s92.HKL Mean(I/sigma) = 5.85 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5664 5695 5695 5695 8527 7576 7600 11386 N (int>3sigma) = 0 2970 3011 3037 3021 4509 4055 4027 6005 Mean intensity = 0.0 83.8 88.4 81.1 83.8 84.5 85.4 85.3 82.9 Mean int/sigma = 0.0 6.0 6.0 6.0 6.0 6.0 6.1 5.9 5.9 Lattice type P chosen Volume: 1322.82 ------------------------------------------------------------------------------- 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: 8.451 11.797 14.488 104.81 103.71 98.48 Niggli form: a.a = 71.42 b.b = 139.16 c.c = 209.89 b.c = -43.69 a.c = -29.02 a.b = -14.70 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.032 [ 3957] Cell: 8.451 11.797 14.488 104.81 103.71 98.48 Volume: 1322.82 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 5664 5695 5695 5695 8527 7576 7600 11386 N (int>3sigma) = 0 2970 3011 3037 3021 4509 4055 4027 6005 Mean intensity = 0.0 83.8 88.4 81.1 83.8 84.5 85.4 85.3 82.9 Mean int/sigma = 0.0 6.0 6.0 6.0 6.0 6.0 6.1 5.9 5.9 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.998 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absences not required for triclinic Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] P-1 # 2 centro 1 8646 0.032 3957 0.0 / 5.9 1.79 [B] P1 # 1 chiral 1 700 0.032 3957 0.0 / 5.9 8.71 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C12 H12 N4 O2 S1 Formula weight = 276.31 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.387, non-H atomic volume = 17.4 and following cell contents and analysis: C 48.00 52.16 % H 48.00 4.38 % N 16.00 20.28 % O 8.00 11.58 % S 4.00 11.60 % F(000) = 576.0 Mo-K(alpha) radiation Mu (mm-1) = 0.24 ------------------------------------------------------------------------------- File s92.INS set up as follows: TITL s92 in P-1 CELL 0.71073 8.451 11.797 14.488 104.81 103.71 98.48 ZERR 4.00 0.002 0.002 0.003 0.03 0.03 0.03 LATT 1 SFAC C H N O S UNIT 48 48 16 8 4 TREF HKLF 4 END -------------------------------------------------------------------------------