XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 13.574 6.827 15.521 90.00 100.06 90.00 13523 reflections read from file s92.HKL Mean(I/sigma) = 7.11 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 6779 6779 6754 6781 10156 9018 9016 13523 N (int>3sigma) = 0 4061 4209 3996 4241 6133 5422 5442 8220 Mean intensity = 0.0 147.8 146.5 138.8 148.8 144.4 141.3 142.6 140.8 Mean int/sigma = 0.0 7.2 7.3 7.0 7.5 7.1 7.1 7.1 7.2 Lattice type P chosen Volume: 1416.18 ------------------------------------------------------------------------------- Determination of reduced (Niggli) cell Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 6.827 13.574 15.521 100.06 90.00 90.00 Niggli form: a.a = 46.60 b.b = 184.26 c.c = 240.90 b.c = -36.80 a.c = 0.00 a.b = 0.00 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(int) = 0.036 [ 6807] Cell: 13.574 6.827 15.521 90.00 100.06 90.00 Volume: 1416.18 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 6779 6779 6754 6781 10156 9018 9016 13523 N (int>3sigma) = 0 4061 4209 3996 4241 6133 5422 5442 8220 Mean intensity = 0.0 147.8 146.5 138.8 148.8 144.4 141.3 142.6 140.8 Mean int/sigma = 0.0 7.2 7.3 7.0 7.5 7.1 7.1 7.1 7.2 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.952 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 15 534 536 540 N I>3s 4 3 222 223 3.3 3.0 253.3 251.6 2.1 0.5 6.1 6.1 Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] P2/c # 13 centro 4 292 0.036 6807 0.5 / 2.1 6.54 [B] Pc # 7 non-cen 4 226 0.036 6807 0.5 / 2.1 11.28 [C] P2(1)/c # 14 centro 4 19410 0.036 6807 2.1 / 6.1 2.24 Option [C] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C23H30N4O6S Formula weight = 490.57 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.150, non-H atomic volume = 20.8 and following cell contents and analysis: C 46.00 56.31 % H 60.00 6.16 % N 8.00 11.42 % O 12.00 19.57 % S 2.00 6.54 % F(000) = 520.0 Mo-K(alpha) radiation Mu (mm-1) = 0.15 ------------------------------------------------------------------------------- File s92.INS set up as follows: TITL s92 in P2(1)/c CELL 0.71073 15.521 6.827 13.574 90.00 100.06 90.00 ZERR 2.00 0.003 0.001 0.003 0.00 0.03 0.00 LATT 1 SYMM -X, .5+Y, .5-Z SFAC C H N O S UNIT 46 60 8 12 2 TREF HKLF 4 1 0.0000 0.0000 1.0000 0.0000-1.0000 0.0000 1.0000 0.0000 0.0000 END -------------------------------------------------------------------------------