XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 7.879 9.393 10.085 90.01 108.24 103.77 8309 reflections read from file s92.HKL Mean(I/sigma) = 13.71 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4176 4131 4123 4175 6215 5549 5549 8309 N (int>3sigma) = 0 3650 3598 3554 3635 5401 4851 4843 7269 Mean intensity = 0.0 570.1 570.1 539.8 539.5 560.0 502.4 530.5 553.3 Mean int/sigma = 0.0 13.8 13.6 13.5 13.7 13.6 13.5 13.7 13.7 Lattice type P chosen Volume: 686.13 ------------------------------------------------------------------------------- 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: 7.879 9.393 10.085 90.01 108.24 103.77 Niggli form: a.a = 62.07 b.b = 88.22 c.c = 101.70 b.c = -0.01 a.c = -24.87 a.b = -17.61 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.024 [ 5248] Cell: 7.879 9.393 10.085 90.01 108.24 103.77 Volume: 686.13 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 4176 4131 4123 4175 6215 5549 5549 8309 N (int>3sigma) = 0 3650 3598 3554 3635 5401 4851 4843 7269 Mean intensity = 0.0 570.1 570.1 539.8 539.5 560.0 502.4 530.5 553.3 Mean int/sigma = 0.0 13.8 13.6 13.5 13.7 13.6 13.5 13.7 13.7 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.943 [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 0.024 5248 0.0 / 13.7 0.80 [B] P1 # 1 chiral 1 700 0.024 5248 0.0 / 13.7 5.15 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C13 H12 N3 O3 S1 Cl1 Formula weight = 325.77 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.577, non-H atomic volume = 16.3 and following cell contents and analysis: C 26.00 47.93 % H 24.00 3.71 % N 6.00 12.90 % O 6.00 14.73 % S 2.00 9.84 % Cl 2.00 10.88 % F(000) = 336.0 Mo-K(alpha) radiation Mu (mm-1) = 0.43 ------------------------------------------------------------------------------- File s92.INS set up as follows: TITL s92 in P-1 CELL 0.71073 7.879 9.393 10.085 90.01 108.24 103.77 ZERR 2.00 0.002 0.002 0.002 0.03 0.03 0.03 LATT 1 SFAC C H N O S CL UNIT 26 24 6 6 2 2 TREF HKLF 4 1 -1.0000 0.0000 0.0000 0.0000-1.0000 0.0000 0.0000 0.0000-1.0000 END -------------------------------------------------------------------------------