++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION Ver. 5.1/NT + + COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems All Rights Reserved + + s92 started at 16:35:35 on 20-SEP-0 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 6.722 21.853 6.917 90.00 110.79 90.00 5001 Reflections read from file s92.hkl; mean (I/sigma) = 14.66 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 2501 2521 2534 2508 3778 3344 3332 5001 N (int>3sigma) = 0 2047 2104 1663 2077 2907 2775 2749 4130 Mean intensity = 0.0 138.9 137.8 13.1 138.4 96.3 136.4 135.2 137.6 Mean int/sigma = 0.0 14.7 14.8 8.7 14.7 12.7 14.7 14.7 14.7 Lattice type: P chosen Volume: 949.92 ------------------------------------------------------------------------------- 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: 6.722 6.917 21.853 90.00 90.00 110.79 Niggli form: a.a = 45.18 b.b = 47.84 c.c = 477.57 b.c = 0.00 a.c = 0.00 a.b = -16.50 ------------------------------------------------------------------------------- SEARCH FOR HIGHER METRIC SYMMETRY ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(int) = 0.044 [ 2814] Cell: 6.722 21.853 6.917 90.00 110.79 90.00 Volume: 949.92 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 2501 2521 2534 2508 3778 3344 3332 5001 N (int>3sigma) = 0 2047 2104 1663 2077 2907 2775 2749 4130 Mean intensity = 0.0 138.9 137.8 13.1 138.4 96.3 136.4 135.2 137.6 Mean int/sigma = 0.0 14.7 14.8 8.7 14.7 12.7 14.7 14.7 14.7 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.944 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 11 81 81 82 N I>3s 0 15 49 48 0.3 0.7 215.3 212.7 0.8 1.7 12.6 12.4 Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] P2(1)/c # 14 centro 4 19410 0.044 2814 1.7 / 12.4 0.99 Option [A] chosen -------------------------------------------------------------------------------