XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 21.241 16.179 10.732 90.00 92.64 90.00 14500 reflections read from file s92.HKL Mean(I/sigma) = 5.16 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7247 7247 0 7244 7247 9664 9649 14500 N (int>3sigma) = 0 3309 3309 0 3285 3309 4461 4430 6668 Mean intensity = 0.0 101.8 101.8 0.0 124.5 101.8 117.4 115.1 115.9 Mean int/sigma = 0.0 5.3 5.3 0.0 5.3 5.3 5.3 5.2 5.3 Lattice type C chosen Volume: 3684.17 ------------------------------------------------------------------------------- Determination of reduced (Niggli) cell Transformation from original cell (HKLF-matrix): 0.0000 0.0000 1.0000 -0.5000 0.5000 0.0000 -0.5000 -0.5000 0.0000 Unitcell: 10.732 13.350 13.350 74.59 87.90 87.90 Niggli form: a.a = 115.17 b.b = 178.23 c.c = 178.23 b.c = 47.35 a.c = 5.26 a.b = 5.26 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. MONOCLINIC C-lattice R(int) = 0.034 [ 5562] Cell: 21.241 16.179 10.732 90.00 92.64 90.00 Volume: 3684.17 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 7247 7247 0 7244 7247 9664 9649 14500 N (int>3sigma) = 0 3309 3309 0 3285 3309 4461 4430 6668 Mean intensity = 0.0 101.8 101.8 0.0 124.5 101.8 117.4 115.1 115.9 Mean int/sigma = 0.0 5.3 5.3 0.0 5.3 5.3 5.3 5.2 5.3 Crystal system M and Lattice type C selected Mean |E*E-1| = 0.942 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -c- N 233 N I>3s 0 3.4 0.5 Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] C2/c # 15 centro 1 3696 0.034 5562 0.5 / 5.3 2.16 [B] Cc # 9 non-cen 1 566 0.034 5562 0.5 / 5.3 6.47 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C13H13O2F3 Formula weight = 258.24 Tentative Z (number of formula units/cell) = 12.0 giving rho = 1.397, non-H atomic volume = 17.1 and following cell contents and analysis: C 156.00 60.46 % H 156.00 5.07 % O 24.00 12.39 % F 36.00 22.07 % F(000) = 1608.0 Mo-K(alpha) radiation Mu (mm-1) = 0.12 ------------------------------------------------------------------------------- File s92.INS set up as follows: TITL s92 in C2/c CELL 0.71073 21.241 16.179 10.732 90.00 92.64 90.00 ZERR 12.00 0.004 0.003 0.002 0.00 0.03 0.00 LATT 7 SYMM -X, Y, .5-Z SFAC C H O F UNIT 156 156 24 36 TREF HKLF 4 END -------------------------------------------------------------------------------