#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003206.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_2003206
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         	1995
_journal_page_first    	293
_journal_page_last    	295
_journal_coeditor_code   LI1120
_publ_section_title
;
(E)-Acetophenone O-(3,4,5,6-Tetrafluoro-2-pyridyl)oxime, 
Formed by 2-Substitution of Pentafluoropyridine by 
(E)-Acetophenone Oximate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
'R. E. Banks'
'W. J. Jondi'
'R. G. Pritchard'
'A. E. Tipping'
_chemical_formula_moiety    	' C13 H8 F4 N2 O1 '
_chemical_formula_sum            'C13 H8 F4 N2 O'
_[local]_cod_chemical_formula_sum_orig ' C13 H8 F4 N2 O1 '
_chemical_formula_structural    	' C13 H8 F4 N2 O1 '
_chemical_formula_analytical    	?
_chemical_formula_weight    	284.21
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    1/2+x,1/2-y,1/2+z
    1/2-x,1/2+y,1/2-z
    -x,-y,-z
_cell_length_a    	13.579(3)
_cell_length_b    	11.107(2)
_cell_length_c    	8.299(1)
_cell_angle_alpha    	90
_cell_angle_beta    	105.90(1)
_cell_angle_gamma    	90
_cell_volume    	1203.8(8)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.568
_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    	16.2
_cell_measurement_theta_max    	24.5
_exptl_absorpt_coefficient_mu    	0.1365
_cell_measurement_temperature    	296
_exptl_crystal_description    	'plate'
_exptl_crystal_size_max    	0.40
_exptl_crystal_size_mid    	0.30
_exptl_crystal_size_min    	0.10
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_computing_data_reduction
;TEXSAN PROCESS (Molecular Structure Corporation, 1985)
;
_computing_structure_refinement
;TEXSAN LS (Molecular Structure Corporation, 1985)
;
_computing_publication_material
;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
    F3 0.42929(10) 0.3795(1) -0.0290(1) 0.0699(7)
    F4 0.43380(10) 0.1371(1) -0.0695(2) 0.0806(7)
    F5 0.3912(1) -0.0104(1) 0.1653(2) 0.0918(8)
    F6 0.3447(1) 0.0939(1) 0.4300(2) 0.0897(8)
    O7 0.3891(1) 0.4714(1) 0.2387(2) 0.0587(7)
    N1 0.3633(1) 0.2798(2) 0.3369(2) 0.0513(9)
    N8 0.3636(1) 0.5144(2) 0.3851(2) 0.0527(9)
    C2 0.3854(2) 0.3498(2) 0.2242(3) 0.046(1)
    C3 0.4082(2) 0.3051(2) 0.0837(3) 0.047(1)
    C4 0.4102(2) 0.1838(2) 0.0629(3) 0.054(1)
    C5 0.3888(2) 0.1097(2) 0.1801(3) 0.058(1)
    C6 0.3659(2) 0.1636(2) 0.3123(3) 0.057(1)
    C9 0.3877(2) 0.6256(2) 0.4070(2) 0.044(1)
    C10 0.3632(2) 0.6812(2) 0.5532(2) 0.042(1)
    C11 0.3428(2) 0.6106(2) 0.6786(3) 0.052(1)
    C12 0.3172(2) 0.6620(2) 0.8118(3) 0.061(1)
    C13 0.3114(2) 0.7852(2) 0.8237(3) 0.064(1)
    C14 0.3322(2) 0.8563(2) 0.7027(3) 0.063(1)
    C15 0.3582(2) 0.8052(2) 0.5682(3) 0.052(1)
    C16 0.4367(3) 0.6974(3) 0.2990(4) 0.078(1)
    H11 0.347(1) 0.527(2) 0.669(2) 0.057(6)
    H12 0.305(1) 0.611(2) 0.895(3) 0.068(7)
    H13 0.294(1) 0.817(2) 0.914(3) 0.066(7)
    H14 0.331(1) 0.940(2) 0.710(3) 0.070(7)
    H15 0.373(1) 0.857(2) 0.486(2) 0.050(6)
    H16A 0.462(3) 0.662(3) 0.234(4) 0.15(1)
    H16B 0.390(2) 0.734(3) 0.222(4) 0.16(2)
    H16C 0.468(2) 0.765(3) 0.346(4) 0.14(1)
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
    F3 0.094(1) 0.0014(8) 0.0402(8) 0.0681(9) 0.0032(7) 0.0585(8)
    F4 0.098(1) 0.0029(8) 0.0443(8) 0.075(1) -0.0286(8) 0.0806(10)
    F5 0.118(1) 0.0005(8) 0.056(1) 0.0422(9) -0.0146(8) 0.128(1)
    F6 0.135(1) -0.0058(8) 0.0615(10) 0.0564(9) 0.0130(8) 0.095(1)
    O7 0.091(1) 0.0016(8) 0.0387(8) 0.0419(9) -0.0055(7) 0.0543(10)
    N1 0.064(1) -0.0016(9) 0.0257(10) 0.044(1) -0.0026(9) 0.052(1)
    N8 0.072(1) 0.0023(10) 0.0314(10) 0.045(1) -0.0058(9) 0.049(1)
    C2 0.048(1) 0.000(1) 0.015(1) 0.043(1) -0.005(1) 0.048(1)
    C3 0.050(1) 0.000(1) 0.020(1) 0.048(1) -0.003(1) 0.047(1)
    C4 0.051(2) 0.003(1) 0.021(1) 0.059(2) -0.017(1) 0.056(2)
    C5 0.059(2) 0.001(1) 0.024(1) 0.040(1) -0.010(1) 0.079(2)
    C6 0.064(2) -0.005(1) 0.026(1) 0.049(1) 0.005(1) 0.062(2)
    C9 0.050(1) 0.003(1) 0.012(1) 0.041(1) 0.002(1) 0.043(1)
    C10 0.043(1) 0.0003(10) 0.011(1) 0.041(1) -0.001(1) 0.041(1)
    C11 0.065(2) -0.003(1) 0.022(1) 0.043(1) -0.004(1) 0.051(1)
    C12 0.076(2) -0.008(1) 0.029(1) 0.062(2) -0.005(1) 0.052(2)
    C13 0.070(2) 0.006(1) 0.019(1) 0.071(2) -0.017(1) 0.052(2)
    C14 0.076(2) 0.009(1) 0.017(1) 0.046(2) -0.009(1) 0.066(2)
    C15 0.062(2) 0.003(1) 0.016(1) 0.042(1) 0.000(1) 0.051(1)
    C16 0.132(3) -0.018(2) 0.054(2) 0.057(2) -0.004(2) 0.061(2)