XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 6.050 7.855 12.195 92.78 103.54 111.46 4818 reflections read from file s92.HKL Mean(I/sigma) = 6.45 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 2422 2396 2416 2400 3617 3207 3203 4818 N (int>3sigma) = 0 1589 1606 1585 1585 2390 2156 2095 3198 Mean intensity = 0.0 202.7 190.9 177.7 197.0 190.4 194.5 197.0 195.0 Mean int/sigma = 0.0 6.5 6.6 6.5 6.5 6.5 6.5 6.4 6.5 Lattice type P chosen Volume: 518.63 ------------------------------------------------------------------------------- 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: 6.050 7.855 12.195 92.78 103.54 111.46 Niggli form: a.a = 36.61 b.b = 61.70 c.c = 148.72 b.c = -4.64 a.c = -17.27 a.b = -17.38 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.033 [ 2137] Cell: 6.050 7.855 12.195 92.78 103.54 111.46 Volume: 518.63 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 2422 2396 2416 2400 3617 3207 3203 4818 N (int>3sigma) = 0 1589 1606 1585 1585 2390 2156 2095 3198 Mean intensity = 0.0 202.7 190.9 177.7 197.0 190.4 194.5 197.0 195.0 Mean int/sigma = 0.0 6.5 6.6 6.5 6.5 6.5 6.5 6.4 6.5 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.924 [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 0.033 2137 0.0 / 6.5 1.75 [B] P1 # 1 chiral 1 700 0.033 2137 0.0 / 6.5 5.20 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C10 H9 N3 O2 S1 Formula weight = 235.26 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.507, non-H atomic volume = 16.2 and following cell contents and analysis: C 20.00 51.05 % H 18.00 3.86 % N 6.00 17.86 % O 4.00 13.60 % S 2.00 13.63 % F(000) = 244.0 Mo-K(alpha) radiation Mu (mm-1) = 0.29 ------------------------------------------------------------------------------- File s92.INS set up as follows: TITL s92 in P-1 CELL 0.71073 6.050 7.855 12.195 92.78 103.54 111.46 ZERR 2.00 0.001 0.002 0.002 0.03 0.03 0.03 LATT 1 SFAC C H N O S UNIT 20 18 6 4 2 TREF HKLF 4 END -------------------------------------------------------------------------------