XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 12.476 14.045 15.134 90.00 109.33 90.00 14500 reflections read from file s92.HKL Mean(I/sigma) = 6.66 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7252 7229 7229 7258 10855 9671 9638 14500 N (int>3sigma) = 0 4485 4251 4312 4304 6524 5795 5789 8720 Mean intensity = 0.0 155.1 155.5 142.8 146.3 151.2 156.0 157.1 154.5 Mean int/sigma = 0.0 6.9 6.6 6.7 6.7 6.8 6.7 6.7 6.7 Lattice type P chosen Volume: 2502.39 ------------------------------------------------------------------------------- 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: 12.476 14.045 15.134 90.00 109.33 90.00 Niggli form: a.a = 155.65 b.b = 197.27 c.c = 229.02 b.c = 0.00 a.c = -62.49 a.b = 0.00 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(int) = 0.046 [ 7417] Cell: 12.476 14.045 15.134 90.00 109.33 90.00 Volume: 2502.39 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 7252 7229 7229 7258 10855 9654 9683 14500 N (int>3sigma) = 0 4485 4251 4312 4304 6524 5784 5811 8720 Mean intensity = 0.0 155.1 155.5 142.8 146.3 151.2 155.7 157.3 154.5 Mean int/sigma = 0.0 6.9 6.6 6.7 6.7 6.8 6.7 6.7 6.7 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.985 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 18 346 383 361 N I>3s 0 126 123 3 1.9 183.1 165.7 2.3 0.6 4.8 4.4 0.5 Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] P2(1)/n # 14 centro 1 19410 0.046 7417 0.6 / 4.4 2.58 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C11 H10 N3 O2 S1 Cl1 Formula weight = 283.73 Tentative Z (number of formula units/cell) = 8.0 giving rho = 1.506, non-H atomic volume = 17.4 and following cell contents and analysis: C 88.00 46.57 % H 80.00 3.55 % N 24.00 14.81 % O 16.00 11.28 % S 8.00 11.30 % Cl 8.00 12.50 % F(000) = 1168.0 Mo-K(alpha) radiation Mu (mm-1) = 0.46 ------------------------------------------------------------------------------- File s92.INS set up as follows: TITL s92 in P2(1)/n CELL 0.71073 12.476 14.045 15.134 90.00 109.33 90.00 ZERR 8.00 0.002 0.003 0.003 0.00 0.03 0.00 LATT 1 SYMM .5-X, .5+Y, .5-Z SFAC C H N O S CL UNIT 88 80 24 16 8 8 TREF HKLF 4 1 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000-1.0000 END -------------------------------------------------------------------------------