#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003206.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
loop_
_publ_author_name
'R. E. Banks'
'W. J. Jondi'
'R. G. Pritchard'
'A. E. Tipping'
_publ_section_title
;
(E)-Acetophenone O-(3,4,5,6-Tetrafluoro-2-pyridyl)oxime, 
Formed by 2-Substitution of Pentafluoropyridine by 
(E)-Acetophenone Oximate
;
_journal_coeditor_code           LI1120
_journal_issue                   2
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              293
_journal_page_last               295
_journal_paper_doi               10.1107/S0108270194009133
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         ' C13 H8 F4 N2 O1 '
_chemical_formula_structural     ' C13 H8 F4 N2 O1 '
_chemical_formula_sum            'C13 H8 F4 N2 O'
_chemical_formula_weight         284.21
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.90(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.579(3)
_cell_length_b                   11.107(2)
_cell_length_c                   8.299(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      16.2
_cell_volume                     1203.8(8)
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_publication_material
;TEXSAN FINISH (Molecular Structure Corporation, 1985).
Literature survey: CSSR (1984)
;
_computing_structure_refinement
'TEXSAN LS (Molecular Structure Corporation, 1985)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.1365
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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          ?
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C13 H8 F4 N2 O1 '
_cod_database_code               2003206
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
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)
