XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 11.352 12.894 17.223 68.61 83.13 80.13 14500 reflections read from file S92.HKL Mean(I/sigma) = 5.37 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7233 7187 7312 7222 10866 9657 9654 14500 N (int>3sigma) = 0 3668 3613 3649 3772 5465 4840 4866 7337 Mean intensity = 0.0 147.2 160.4 171.2 164.3 159.6 156.8 155.5 157.9 Mean int/sigma = 0.0 5.4 5.5 5.3 5.6 5.4 5.4 5.5 5.5 Lattice type P chosen Volume: 2308.10 ------------------------------------------------------------------------------- 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: 11.352 12.894 17.223 68.61 83.13 80.13 Niggli form: a.a = 128.87 b.b = 166.26 c.c = 296.63 b.c = 80.99 a.c = 23.39 a.b = 25.09 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.045 [ 6904] Cell: 11.352 12.894 17.223 68.61 83.13 80.13 Volume: 2308.10 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 7233 7187 7312 7222 10866 9657 9654 14500 N (int>3sigma) = 0 3668 3613 3649 3772 5465 4840 4866 7337 Mean intensity = 0.0 147.2 160.4 171.2 164.3 159.6 156.8 155.5 157.9 Mean int/sigma = 0.0 5.4 5.5 5.3 5.6 5.4 5.4 5.5 5.5 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.970 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absences not required for triclinic Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] P-1 # 2 centro 1 8646 0.045 6904 0.0 / 5.5 1.84 [B] P1 # 1 chiral 1 700 0.045 6904 0.0 / 5.5 7.43 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C48H52F6N2O11 Formula weight = 946.94 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.363, non-H atomic volume = 17.2 and following cell contents and analysis: C 96.00 60.88 % H 104.00 5.53 % N 4.00 2.96 % O 22.00 18.59 % F 12.00 12.04 % F(000) = 992.0 Mo-K(alpha) radiation Mu (mm-1) = 0.11 ------------------------------------------------------------------------------- File S92.INS set up as follows: TITL S92 in P-1 CELL 0.71073 11.352 12.894 17.223 68.61 83.13 80.13 ZERR 2.00 0.002 0.003 0.003 0.03 0.03 0.03 LATT 1 SFAC C H N O F UNIT 96 104 4 22 12 TREF HKLF 4 1 -1.0000 0.0000 0.0000 0.0000-1.0000 0.0000 0.0000 0.0000-1.0000 END -------------------------------------------------------------------------------