XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 8.453 11.809 14.541 104.79 104.05 98.40 11054 reflections read from file s92.HKL Mean(I/sigma) = 5.66 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5515 5520 5565 5549 8300 7378 7418 11054 N (int>3sigma) = 0 2785 2794 2865 2849 4222 3791 3784 5605 Mean intensity = 0.0 83.8 89.6 81.2 85.1 84.9 86.4 84.9 83.1 Mean int/sigma = 0.0 5.8 5.8 5.8 5.8 5.8 5.9 5.8 5.8 Lattice type P chosen Volume: 1327.49 ------------------------------------------------------------------------------- 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: 8.453 11.809 14.541 104.79 104.05 98.40 Niggli form: a.a = 71.45 b.b = 139.46 c.c = 211.44 b.c = -43.84 a.c = -29.84 a.b = -14.59 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.029 [ 3661] Cell: 8.453 11.809 14.541 104.79 104.05 98.40 Volume: 1327.49 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 5515 5520 5565 5549 8300 7378 7418 11054 N (int>3sigma) = 0 2785 2794 2865 2849 4222 3791 3784 5605 Mean intensity = 0.0 83.8 89.6 81.2 85.1 84.9 86.4 84.9 83.1 Mean int/sigma = 0.0 5.8 5.8 5.8 5.8 5.8 5.9 5.8 5.8 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.986 [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 3661 0.0 / 5.8 1.78 [B] P1 # 1 chiral 1 700 0.029 3661 0.0 / 5.8 8.14 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 = 1.383, non-H atomic volume = 17.5 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 8.453 11.809 14.541 104.79 104.05 98.40 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 -------------------------------------------------------------------------------