#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003207.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003207 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 291 _journal_page_last 293 _publ_section_title ; Benzophenone O-4-(2,3,5,6-Tetrafluoro)pyridyloxime, Formed by 4-Substitution of Pentafluoropyridine by Benzophenone Oximate ; loop_ _publ_author_name 'R. E. Banks' 'W. J. Jondi' 'R. G. Pritchard ' 'A. E. Tipping' _chemical_formula_moiety ' C18 H10 F4 N2 O1 ' _chemical_formula_sum 'C18 H10 F4 N2 O' _[local]_cod_chemical_formula_sum_orig 'C18 H10 F4 N2 O1' _chemical_formula_structural ' C18 H10 F4 N2 O1 ' _chemical_formula_analytical ? _chemical_formula_weight 346.28 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' -x,-y,-z _symmetry_space_group_name_H-M 'P -1' _cell_length_a 5.603(2) _cell_length_b 23.641(4) _cell_length_c 12.643(2) _cell_angle_alpha 73.42(1) _cell_angle_beta 76.34(3) _cell_angle_gamma 84.92(2) _cell_volume 1559(1) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.475 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9.53 _cell_measurement_theta_max 12.78 _exptl_absorpt_coefficient_mu 0.1194 _cell_measurement_temperature 286 _exptl_crystal_description 'plate' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.15 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colourless' ##;TEXSAN PROCESS (Molecular Structure Corporation, 1985) ##; ##;TEXSAN LS (Molecular Structure Corporation, 1985) ##; ##;TEXSAN FINISH (Molecular Structure Corporation, 1985). ##Literature survey: CSSR (1984) ##; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv F2 0.2899(3) 0.19669(8) 1.0084(2) 0.087(2) F3 0.2833(4) 0.25008(8) 0.7912(2) 0.104(2) F5 1.0279(4) 0.17466(9) 0.6702(2) 0.110(2) F6 1.0826(3) 0.12219(8) 0.8769(2) 0.088(2) O7 0.6769(4) 0.13532(9) 1.0662(2) 0.069(2) N4 0.6561(7) 0.2123(1) 0.7301(3) 0.080(3) N8 0.8423(4) 0.0850(1) 1.0892(2) 0.065(2) C1 0.6846(6) 0.1569(1) 0.9535(3) 0.058(3) C2 0.4821(6) 0.1906(1) 0.9259(3) 0.063(3) C3 0.4812(7) 0.2171(2) 0.8152(4) 0.074(3) C5 0.8440(7) 0.1800(2) 0.7567(3) 0.076(3) C6 0.8729(6) 0.1520(1) 0.8639(3) 0.064(3) C9 0.8735(5) 0.0759(1) 1.1898(3) 0.052(2) C10 0.7611(6) 0.1102(1) 1.2716(2) 0.050(3) C11 0.5241(7) 0.1002(2) 1.3363(3) 0.073(3) C12 0.4335(8) 0.1307(2) 1.4161(3) 0.082(4) C13 0.5729(10) 0.1703(2) 1.4322(3) 0.078(4) C14 0.8056(9) 0.1802(2) 1.3688(3) 0.075(4) C15 0.9004(7) 0.1498(2) 1.2893(3) 0.060(3) C16 1.0497(6) 0.0269(1) 1.2235(3) 0.056(3) C17 1.2468(7) 0.0140(2) 1.1452(3) 0.082(3) C18 1.4168(8) -0.0295(2) 1.1788(4) 0.090(4) C19 1.3894(8) -0.0601(2) 1.2897(4) 0.079(4) C20 1.1950(7) -0.0480(2) 1.3687(4) 0.079(3) C21 1.0264(7) -0.0039(2) 1.3351(3) 0.070(3) H11 0.430(5) 0.073(1) 1.320(2) 0.08(1) H12 0.276(6) 0.121(1) 1.462(3) 0.12(2) H13 0.512(5) 0.191(1) 1.489(3) 0.09(1) H14 0.912(5) 0.207(1) 1.378(2) 0.055(10) H15 1.061(5) 0.157(1) 1.245(2) 0.06(1) H17 1.267(5) 0.036(1) 1.069(3) 0.09(1) H18 1.565(6) -0.036(1) 1.121(3) 0.11(1) H19 1.505(5) -0.088(1) 1.313(2) 0.07(1) H20 1.165(5) -0.072(1) 1.451(3) 0.11(1) H21 0.891(5) 0.004(1) 1.390(2) 0.059(9) F32 0.3508(3) 0.42862(9) 0.4752(2) 0.094(2) F33 0.4843(4) 0.37205(9) 0.3132(2) 0.112(2) F35 1.1203(4) 0.28096(8) 0.4574(2) 0.097(2) F36 1.0195(3) 0.33188(7) 0.6262(2) 0.078(2) O37 0.5954(4) 0.40995(9) 0.6401(2) 0.068(2) N34 0.8009(7) 0.3267(1) 0.3856(2) 0.076(3) N38 0.6031(4) 0.36876(10) 0.7495(2) 0.060(2) C31 0.6736(5) 0.3811(1) 0.5591(3) 0.053(2) C32 0.5460(6) 0.3913(2) 0.4750(3) 0.063(3) C33 0.6156(8) 0.3632(2) 0.3932(3) 0.075(3) C35 0.9252(7) 0.3176(1) 0.4643(3) 0.067(3) C36 0.8748(6) 0.3433(1) 0.5523(3) 0.057(3) C39 0.4699(5) 0.3885(1) 0.8291(2) 0.049(2) C40 0.3078(5) 0.4420(1) 0.8157(2) 0.049(2) C41 0.1326(6) 0.4503(2) 0.7518(3) 0.065(3) C42 -0.0251(7) 0.4993(2) 0.7449(3) 0.079(3) C43 -0.0032(8) 0.5393(2) 0.8013(4) 0.085(4) C44 0.1699(8) 0.5323(2) 0.8634(4) 0.079(3) C45 0.3253(6) 0.4831(2) 0.8720(3) 0.060(3) C46 0.4798(5) 0.3510(1) 0.9435(2) 0.049(2) C47 0.6893(7) 0.3173(2) 0.9641(3) 0.065(3) C48 0.6936(8) 0.2813(2) 1.0700(3) 0.076(3) C49 0.4898(9) 0.2776(2) 1.1563(3) 0.079(4) C50 0.2832(8) 0.3103(2) 1.1379(3) 0.072(3) C51 0.2778(6) 0.3472(1) 1.0323(3) 0.060(3) H41 0.116(4) 0.422(1) 0.716(2) 0.049(9) H42 -0.142(5) 0.500(1) 0.697(2) 0.09(1) H43 -0.108(5) 0.574(1) 0.794(2) 0.09(1) H44 0.200(6) 0.560(2) 0.903(3) 0.11(1) H45 0.454(5) 0.478(1) 0.912(2) 0.059(10) H47 0.830(5) 0.321(1) 0.903(2) 0.064(10) H48 0.843(5) 0.258(1) 1.081(2) 0.10(1) H49 0.490(5) 0.254(1) 1.232(2) 0.09(1) H50 0.137(5) 0.307(1) 1.197(2) 0.08(1) H51 0.133(4) 0.370(1) 1.018(2) 0.053(9) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 F2 0.075(1) 0.019(1) -0.024(1) 0.094(2) -0.023(1) 0.090(2) F3 0.099(2) 0.012(1) -0.067(1) 0.091(2) 0.000(1) 0.123(2) F5 0.115(2) -0.010(1) 0.002(1) 0.124(2) -0.014(1) 0.072(1) F6 0.070(1) 0.015(1) -0.019(1) 0.096(2) -0.014(1) 0.088(1) O7 0.083(2) 0.022(1) -0.032(1) 0.070(2) -0.016(1) 0.058(2) N4 0.091(3) -0.010(2) -0.034(2) 0.076(2) -0.001(2) 0.071(2) N8 0.079(2) 0.014(1) -0.031(2) 0.056(2) -0.014(2) 0.065(2) C1 0.066(2) 0.000(2) -0.031(2) 0.053(2) -0.012(2) 0.061(2) C2 0.063(3) 0.000(2) -0.022(2) 0.061(2) -0.013(2) 0.065(3) C3 0.073(3) -0.001(2) -0.046(3) 0.065(3) -0.004(2) 0.089(3) C5 0.081(3) -0.014(2) -0.011(2) 0.077(3) -0.013(2) 0.065(3) C6 0.062(3) 0.003(2) -0.022(2) 0.063(3) -0.011(2) 0.067(3) C9 0.056(2) -0.004(2) -0.019(2) 0.047(2) -0.009(2) 0.054(2) C10 0.051(2) 0.003(2) -0.019(2) 0.050(2) -0.006(2) 0.047(2) C11 0.061(3) -0.002(2) -0.020(2) 0.086(3) -0.022(2) 0.074(3) C12 0.061(3) 0.015(3) -0.012(3) 0.103(4) -0.012(3) 0.069(3) C13 0.099(4) 0.039(3) -0.026(3) 0.075(3) -0.016(2) 0.056(3) C14 0.094(4) 0.004(3) -0.033(3) 0.056(3) -0.020(2) 0.083(3) C15 0.061(3) 0.005(2) -0.015(2) 0.054(3) -0.015(2) 0.065(3) C16 0.065(2) 0.005(2) -0.020(2) 0.048(2) -0.010(2) 0.055(2) C17 0.097(3) 0.027(2) -0.015(2) 0.083(3) -0.016(2) 0.058(3) C18 0.093(3) 0.035(3) -0.012(3) 0.089(3) -0.024(3) 0.078(3) C19 0.089(3) 0.024(2) -0.036(3) 0.061(3) -0.018(2) 0.089(3) C20 0.089(3) 0.017(2) -0.021(2) 0.062(3) -0.003(2) 0.074(3) C21 0.070(3) 0.014(2) -0.013(2) 0.064(3) -0.006(2) 0.064(3) F32 0.080(1) 0.022(1) -0.021(1) 0.116(2) -0.005(1) 0.071(1) F33 0.135(2) -0.034(1) -0.042(1) 0.139(2) -0.019(1) 0.071(1) F35 0.108(2) 0.021(1) 0.011(1) 0.079(2) -0.032(1) 0.090(2) F36 0.073(1) 0.022(1) -0.022(1) 0.088(1) -0.026(1) 0.073(1) O37 0.095(2) 0.024(1) -0.008(1) 0.061(2) -0.015(1) 0.039(1) N34 0.100(3) -0.013(2) -0.003(2) 0.072(2) -0.021(2) 0.053(2) N38 0.080(2) 0.015(1) -0.012(1) 0.056(2) -0.010(1) 0.038(2) C31 0.062(2) 0.001(2) -0.005(2) 0.055(2) -0.009(2) 0.038(2) C32 0.065(2) 0.002(2) -0.004(2) 0.072(3) -0.009(2) 0.044(2) C33 0.087(3) -0.027(2) -0.017(2) 0.087(3) -0.004(2) 0.047(2) C35 0.074(3) 0.005(2) 0.006(2) 0.051(2) -0.017(2) 0.066(3) C36 0.059(2) 0.005(2) -0.006(2) 0.059(2) -0.018(2) 0.050(2) C39 0.054(2) 0.003(2) -0.008(2) 0.048(2) -0.016(2) 0.044(2) C40 0.053(2) 0.004(2) -0.004(2) 0.046(2) -0.012(2) 0.042(2) C41 0.066(3) 0.006(2) -0.014(2) 0.067(3) -0.019(2) 0.062(2) C42 0.065(3) 0.017(2) -0.015(2) 0.082(3) -0.005(2) 0.075(3) C43 0.078(3) 0.025(3) 0.007(2) 0.061(3) -0.002(3) 0.086(3) C44 0.087(3) 0.010(2) 0.002(2) 0.059(3) -0.023(2) 0.081(3) C45 0.063(2) 0.006(2) -0.007(2) 0.055(3) -0.018(2) 0.060(2) C46 0.059(2) 0.008(2) -0.015(2) 0.047(2) -0.015(2) 0.042(2) C47 0.064(3) 0.006(2) -0.016(2) 0.068(3) -0.011(2) 0.059(3) C48 0.080(3) 0.014(2) -0.033(3) 0.070(3) -0.010(2) 0.076(3) C49 0.111(4) 0.006(3) -0.034(3) 0.071(3) -0.004(2) 0.054(3) C50 0.092(3) 0.003(2) -0.005(2) 0.070(3) -0.014(2) 0.044(2) C51 0.070(3) 0.013(2) -0.009(2) 0.059(2) -0.016(2) 0.048(2) _cod_database_code 2003207