XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 9.748 10.889 12.473 80.32 79.02 74.54 11439 reflections read from file s92.HKL Mean(I/sigma) = 9.78 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5723 5717 5708 5711 8574 7645 7655 11439 N (int>3sigma) = 0 4238 4231 3979 4213 6224 5627 5595 8417 Mean intensity = 0.0 197.3 190.8 143.4 193.0 177.2 188.2 189.0 190.7 Mean int/sigma = 0.0 9.9 9.9 9.2 9.9 9.7 9.8 9.7 9.8 Lattice type P chosen Volume: 1242.93 ------------------------------------------------------------------------------- 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: 9.748 10.889 12.473 80.32 79.02 74.54 Niggli form: a.a = 95.01 b.b = 118.56 c.c = 155.58 b.c = 22.84 a.c = 23.16 a.b = 28.29 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.023 [ 5517] Cell: 9.748 10.889 12.473 80.32 79.02 74.54 Volume: 1242.93 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 5723 5717 5708 5711 8574 7645 7655 11439 N (int>3sigma) = 0 4238 4231 3979 4213 6224 5627 5595 8417 Mean intensity = 0.0 197.3 190.8 143.4 193.0 177.2 188.2 189.0 190.7 Mean int/sigma = 0.0 9.9 9.9 9.2 9.9 9.7 9.8 9.7 9.8 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.969 [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 0.023 5517 0.0 / 9.8 1.03 [B] P1 # 1 chiral 1 700 0.023 5517 0.0 / 9.8 6.60 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C12 H11 O2 N2 S1 Cl1 Formula weight = 282.74 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.511, non-H atomic volume = 17.3 and following cell contents and analysis: C 48.00 50.98 % H 44.00 3.92 % N 8.00 9.91 % O 8.00 11.32 % S 4.00 11.34 % Cl 4.00 12.54 % F(000) = 584.0 Mo-K(alpha) radiation Mu (mm-1) = 0.46 ------------------------------------------------------------------------------- File s92.INS set up as follows: TITL s92 in P-1 CELL 0.71073 9.748 10.889 12.473 80.32 79.02 74.54 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 48 44 8 8 4 4 TREF HKLF 4 END -------------------------------------------------------------------------------