XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 9.643 11.069 11.162 93.35 102.12 98.20 14032 reflections read from file s92.HKL Mean(I/sigma) = 9.27 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7026 7004 7026 7019 10528 9369 9344 14032 N (int>3sigma) = 0 4981 4562 5059 5010 7301 6673 6661 10052 Mean intensity = 0.0 172.3 106.9 163.8 169.0 147.7 168.6 167.6 168.5 Mean int/sigma = 0.0 9.3 8.0 9.3 9.4 8.9 9.3 9.3 9.3 Lattice type P chosen Volume: 1148.11 ------------------------------------------------------------------------------- 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: 9.643 11.069 11.162 93.35 102.12 98.20 Niggli form: a.a = 92.98 b.b = 122.53 c.c = 124.59 b.c = -7.22 a.c = -22.60 a.b = -15.22 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.027 [ 7561] Cell: 9.643 11.069 11.162 93.35 102.12 98.20 Volume: 1148.11 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 7026 7004 7026 7019 10528 9369 9344 14032 N (int>3sigma) = 0 4981 4562 5059 5010 7301 6673 6661 10052 Mean intensity = 0.0 172.3 106.9 163.8 169.0 147.7 168.6 167.6 168.5 Mean int/sigma = 0.0 9.3 8.0 9.3 9.4 8.9 9.3 9.3 9.3 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.975 [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 0.027 7561 0.0 / 9.3 1.09 [B] P1 # 1 chiral 1 700 0.027 7561 0.0 / 9.3 6.94 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C11 H9 N2 O2 Cl1 S1 Formula weight = 268.72 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.555, non-H atomic volume = 16.9 and following cell contents and analysis: C 44.00 49.17 % H 36.00 3.38 % N 8.00 10.42 % O 8.00 11.91 % S 4.00 11.93 % Cl 4.00 13.19 % F(000) = 552.0 Mo-K(alpha) radiation Mu (mm-1) = 0.49 ------------------------------------------------------------------------------- File s92.INS set up as follows: TITL s92 in P-1 CELL 0.71073 9.643 11.069 11.162 93.35 102.12 98.20 ZERR 4.00 0.002 0.002 0.002 0.03 0.03 0.03 LATT 1 SFAC C H N O S CL UNIT 44 36 8 8 4 4 TREF HKLF 4 1 -1.0000 0.0000 0.0000 0.0000-1.0000 0.0000 0.0000 0.0000-1.0000 END -------------------------------------------------------------------------------