XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 8.248 10.725 19.015 80.43 88.95 71.68 14488 reflections read from file s92.HKL Mean(I/sigma) = 2.39 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7254 7223 7241 7230 10859 9676 9666 14488 N (int>3sigma) = 0 1796 1787 1763 1869 2673 2388 2409 3610 Mean intensity = 0.0 155.3 154.0 150.9 156.9 153.4 152.6 156.9 156.0 Mean int/sigma = 0.0 2.5 2.5 2.6 2.6 2.5 2.5 2.6 2.6 Lattice type P chosen Volume: 1573.48 ------------------------------------------------------------------------------- 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: 8.248 10.725 19.015 80.43 88.95 71.68 Niggli form: a.a = 68.03 b.b = 115.02 c.c = 361.56 b.c = 33.91 a.c = 2.88 a.b = 27.81 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.044 [ 2773] Cell: 8.248 10.725 19.015 80.43 88.95 71.68 Volume: 1573.48 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 7254 7223 7241 7230 10859 9676 9666 14488 N (int>3sigma) = 0 1796 1787 1763 1869 2673 2388 2409 3610 Mean intensity = 0.0 155.3 154.0 150.9 156.9 153.4 152.6 156.9 156.0 Mean int/sigma = 0.0 2.5 2.5 2.6 2.6 2.5 2.5 2.6 2.6 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.911 [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 0.044 2773 0.0 / 2.6 4.22 [B] P1 # 1 chiral 1 700 0.044 2773 0.0 / 2.6 7.11 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C15 H17 F3 O3 Formula weight = 302.29 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.276, non-H atomic volume = 18.7 and following cell contents and analysis: C 60.00 59.60 % H 68.00 5.67 % O 12.00 15.88 % F 12.00 18.85 % F(000) = 632.0 Mo-K(alpha) radiation Mu (mm-1) = 0.10 ------------------------------------------------------------------------------- File s92.INS set up as follows: TITL s92 in P-1 CELL 0.71073 8.248 10.725 19.015 80.43 88.95 71.68 ZERR 4.00 0.002 0.002 0.004 0.03 0.03 0.03 LATT 1 SFAC C H O F UNIT 60 68 12 12 TREF HKLF 4 END -------------------------------------------------------------------------------