++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION Ver. 5.1/NT + + COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems All Rights Reserved + + 06skc0079 started at 16:35:01 on 06-DEC-0 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 5.794 7.432 15.921 90.00 96.29 90.00 8603 Reflections read from file 06skc0079.hkl; mean (I/sigma) = 7.85 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4299 4292 4317 4293 6454 5745 5725 8603 N (int>3sigma) = 0 2845 2886 2907 2937 4319 3933 3899 5868 Mean intensity = 0.0 19.1 18.6 19.3 18.5 19.0 19.6 18.9 18.9 Mean int/sigma = 0.0 7.8 7.8 7.8 7.9 7.8 8.0 7.9 7.9 Lattice type: P chosen Volume: 681.47 ------------------------------------------------------------------------------- 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: 5.794 7.432 15.921 90.00 96.29 90.00 Niggli form: a.a = 33.58 b.b = 55.23 c.c = 253.49 b.c = 0.00 a.c = -10.11 a.b = 0.00 ------------------------------------------------------------------------------- SEARCH FOR HIGHER METRIC SYMMETRY ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(int) = 0.051 [ 6909] Cell: 5.794 7.432 15.921 90.00 96.29 90.00 Volume: 681.47 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 4299 4292 4317 4293 6454 5745 5725 8603 N (int>3sigma) = 0 2845 2886 2907 2937 4319 3933 3899 5868 Mean intensity = 0.0 19.1 18.6 19.3 18.5 19.0 19.6 18.9 18.9 Mean int/sigma = 0.0 7.8 7.8 7.8 7.9 7.8 8.0 7.9 7.9 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.967 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 14 323 313 304 N I>3s 0 133 6 127 0.2 28.3 0.5 29.8 0.4 5.9 0.7 6.1 Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] P2(1)/c # 14 centro 1 19410 0.051 6909 0.7 / 5.9 1.95 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C11H17O3N2S1 Formula weight = 257.33 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.254, non-H atomic volume = 20.0 and following cell contents and analysis: C 22.00 51.34 % H 34.00 6.66 % N 4.00 10.89 % O 6.00 18.65 % S 2.00 12.46 % F(000) = 274.0 Mo-K(alpha) radiation Mu (mm-1) = 0.24 ------------------------------------------------------------------------------- File 06skc0079p21c.ins set up as follows: TITL 06skc0079p21c in P2(1)/c CELL 0.71073 5.7944 7.4316 15.9213 90.000 96.289 90.000 ZERR 2.00 0.0002 0.0005 0.0010 0.000 0.004 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O S UNIT 22 34 4 6 2 TEMP 0.03 TREF HKLF 4 END 8603 Reflections written to new reflection file 06skc0079p21c.hkl -------------------------------------------------------------------------------