XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 10.102 20.609 18.706 90.00 103.59 90.00 14500 reflections read from file s92.HKL Mean(I/sigma) = 7.31 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7263 7286 7261 7265 10905 9636 9686 14500 N (int>3sigma) = 0 4945 4950 4835 4890 7365 6513 6504 9791 Mean intensity = 0.0 947.6 946.8 988.1 915.7 960.8 961.0 965.6 960.5 Mean int/sigma = 0.0 7.4 7.5 7.2 7.3 7.4 7.4 7.4 7.4 Lattice type P chosen Volume: 3785.29 ------------------------------------------------------------------------------- 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: 10.102 18.706 20.609 90.00 90.00 103.59 Niggli form: a.a = 102.05 b.b = 349.91 c.c = 424.72 b.c = 0.00 a.c = 0.00 a.b = -44.41 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(int) = 0.048 [ 9452] Cell: 10.102 20.609 18.706 90.00 103.59 90.00 Volume: 3785.29 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 7263 7286 7261 7265 10905 9636 9686 14500 N (int>3sigma) = 0 4945 4950 4835 4890 7365 6513 6504 9791 Mean intensity = 0.0 947.6 946.8 988.1 915.7 960.8 961.0 965.6 960.5 Mean int/sigma = 0.0 7.4 7.5 7.2 7.3 7.4 7.4 7.4 7.4 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.911 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 0 392 345 333 N I>3s 0 159 1 158 0.01283.7 15.81508.5 0.0 6.0 0.5 7.0 Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] P2/c # 13 centro 1 292 0.048 9452 0.5 / 6.0 2.46 [B] Pc # 7 non-cen 1 226 0.048 9452 0.5 / 6.0 5.29 [C] P2(1)/c # 14 centro 1 19410 0.048 9452 0.5 / 6.0 2.12 Option [C] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C46H37O6Bi Formula weight = 894.78 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.570, non-H atomic volume = 17.9 and following cell contents and analysis: C 184.00 61.75 % H 148.00 4.17 % O 24.00 10.73 % Bi 4.00 23.36 % F(000) = 1776.0 Mo-K(alpha) radiation Mu (mm-1) = 4.69 ------------------------------------------------------------------------------- File s92.INS set up as follows: TITL s92 in P2(1)/c CELL 0.71073 10.102 20.609 18.706 90.00 103.59 90.00 ZERR 4.00 0.002 0.004 0.004 0.00 0.03 0.00 LATT 1 SYMM -X, .5+Y, .5-Z SFAC C H O BI UNIT 184 148 24 4 TREF HKLF 4 END -------------------------------------------------------------------------------