#------------------------------------------------------------------------------
#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003207.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
loop_
_publ_author_name
'R. E. Banks'
'W. J. Jondi'
'R. G. Pritchard '
'A. E. Tipping'
_publ_section_title
;
Benzophenone O-4-(2,3,5,6-Tetrafluoro)pyridyloxime, Formed by
4-Substitution of Pentafluoropyridine by Benzophenone Oximate
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              291
_journal_page_last               293
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         ' C18 H10 F4 N2 O1 '
_chemical_formula_structural     ' C18 H10 F4 N2 O1 '
_chemical_formula_sum            'C18 H10 F4 N2 O'
_chemical_formula_weight         346.28
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.42(1)
_cell_angle_beta                 76.34(3)
_cell_angle_gamma                84.92(2)
_cell_formula_units_Z            4
_cell_length_a                   5.603(2)
_cell_length_b                   23.641(4)
_cell_length_c                   12.643(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    286
_cell_measurement_theta_max      12.78
_cell_measurement_theta_min      9.53
_cell_volume                     1559(1)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.1194
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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          ?
_cod_original_formula_sum        'C18 H10 F4 N2 O1'
_cod_database_code               2003207
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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)
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)