XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 8.422 11.734 14.333 104.74 103.07 99.03 14500 reflections read from file s92.HKL Mean(I/sigma) = 8.98 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7242 7254 7240 7266 10868 9673 9666 14500 N (int>3sigma) = 0 5200 5204 5302 5230 7853 7083 6989 10443 Mean intensity = 0.0 158.3 158.2 153.8 156.8 156.8 157.3 155.7 155.4 Mean int/sigma = 0.0 9.1 9.1 9.1 9.1 9.1 9.2 9.0 9.0 Lattice type P chosen Volume: 1299.18 ------------------------------------------------------------------------------- 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: 8.422 11.734 14.333 104.74 103.07 99.03 Niggli form: a.a = 70.93 b.b = 137.68 c.c = 205.42 b.c = -42.80 a.c = -27.31 a.b = -15.51 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.029 [ 7587] Cell: 8.422 11.734 14.333 104.74 103.07 99.03 Volume: 1299.18 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 7242 7254 7240 7266 10868 9673 9666 14500 N (int>3sigma) = 0 5200 5204 5302 5230 7853 7083 6989 10443 Mean intensity = 0.0 158.3 158.2 153.8 156.8 156.8 157.3 155.7 155.4 Mean int/sigma = 0.0 9.1 9.1 9.1 9.1 9.1 9.2 9.0 9.0 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.985 [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 0.029 7587 0.0 / 9.0 1.15 [B] P1 # 1 chiral 1 700 0.029 7587 0.0 / 9.0 7.46 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C12 H12 O3 N4 S1 Formula weight = 292.31 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.494, non-H atomic volume = 16.2 and following cell contents and analysis: C 48.00 49.31 % H 48.00 4.14 % N 16.00 19.17 % O 12.00 16.42 % S 4.00 10.97 % F(000) = 608.0 Mo-K(alpha) radiation Mu (mm-1) = 0.25 ------------------------------------------------------------------------------- File s92.INS set up as follows: TITL s92 in P-1 CELL 0.71073 8.422 11.734 14.333 104.74 103.07 99.03 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 12 4 TREF HKLF 4 END -------------------------------------------------------------------------------