XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 7.620 12.991 7.824 90.00 104.97 90.00 7148 reflections read from file s92.HKL Mean(I/sigma) = 9.22 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3565 3611 3590 3588 5383 4761 4787 7148 N (int>3sigma) = 0 2697 2804 2585 2744 4043 3630 3622 5427 Mean intensity = 0.0 401.4 400.7 385.4 408.7 395.8 417.6 410.1 407.2 Mean int/sigma = 0.0 9.2 9.3 8.8 9.3 9.1 9.3 9.2 9.3 Lattice type P chosen Volume: 748.22 ------------------------------------------------------------------------------- Determination of reduced (Niggli) cell Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 Unitcell: 7.620 7.824 12.991 90.00 90.00 104.97 Niggli form: a.a = 58.06 b.b = 61.21 c.c = 168.77 b.c = 0.00 a.c = 0.00 a.b = -15.41 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(int) = 0.025 [ 4313] Cell: 7.620 12.991 7.824 90.00 104.97 90.00 Volume: 748.22 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 3565 3611 3590 3588 5383 4761 4787 7148 N (int>3sigma) = 0 2697 2804 2585 2744 4043 3630 3622 5427 Mean intensity = 0.0 401.4 400.7 385.4 408.7 395.8 417.6 410.1 407.2 Mean int/sigma = 0.0 9.2 9.3 8.8 9.3 9.1 9.3 9.2 9.3 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.936 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 20 192 185 187 N I>3s 0 3 85 82 1.3 2.6 612.8 606.2 0.5 0.6 6.7 6.5 Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] P2(1)/c # 14 centro 4 19410 0.025 4313 0.6 / 6.5 1.79 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C6 H8 N2 O2 S Formula weight = 172.20 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.529, non-H atomic volume = 17.0 and following cell contents and analysis: C 24.00 41.85 % H 32.00 4.68 % N 8.00 16.27 % O 8.00 18.58 % S 4.00 18.62 % F(000) = 360.0 Mo-K(alpha) radiation Mu (mm-1) = 0.36 ------------------------------------------------------------------------------- File s92.INS set up as follows: TITL s92 in P2(1)/c CELL 0.71073 7.824 12.991 7.620 90.00 104.97 90.00 ZERR 4.00 0.002 0.003 0.002 0.00 0.03 0.00 LATT 1 SYMM -X, .5+Y, .5-Z SFAC C H N O S UNIT 24 32 8 8 4 TREF HKLF 4 1 0.0000 0.0000 1.0000 0.0000-1.0000 0.0000 1.0000 0.0000 0.0000 END -------------------------------------------------------------------------------