#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003185.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_2003185
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         	1995
_journal_page_first    	270
_journal_page_last    	272
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
'Bernard Tinant'
'Jean-Paul Declercq'
'Jean-Philippe Bouillon'
_publ_section_title
;
Oxime of 1-Methyl-3-trifluoroacetylpyrrolidin-2-one
;
_chemical_formula_moiety    	'C7 H9 F3 N2 O2'
_chemical_formula_sum    	'C7 H9 F3 N2 O2'
_chemical_formula_structural    	?
_chemical_formula_analytical    	?
_chemical_formula_weight    	210.16
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z'
_cell_length_a    	9.685(3)
_cell_length_b    	7.128(2)
_cell_length_c    	13.572(4)
_cell_angle_alpha    	90.00
_cell_angle_beta    	99.78(2)
_cell_angle_gamma    	90.00
_cell_volume    	923.3(5)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.512
_exptl_crystal_density_meas    	?
_exptl_crystal_density_method    	?
_diffrn_radiation_type    	MoK\a
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	21
_cell_measurement_theta_min    	5
_cell_measurement_theta_max    	15
_exptl_absorpt_coefficient_mu    	0.149
_cell_measurement_temperature    	293(2)
_exptl_crystal_description    	'parallelipiped'
_exptl_crystal_size_max    	0.36
_exptl_crystal_size_mid    	0.32
_exptl_crystal_size_min    	0.18
_exptl_crystal_colour    	'colourless'
loop_
    _atom_site_label
    _atom_site_occupancy
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    N1 1 0.1506(3) -0.1790(4) 0.3546(2) 0.0561(7)
    C2 1 0.1133(3) -0.0089(4) 0.3203(2) 0.0425(7)
    C3 1 0.1254(3) -0.0006(4) 0.2097(2) 0.0461(7)
    C4 1 0.2059(5) -0.1765(5) 0.1925(3) 0.0699(11)
    H4A 1 0.3029(5) -0.1468(5) 0.1895(3) 0.121(7)
    H4B 1 0.1645(5) -0.2369(5) 0.1304(3) 0.121(7)
    C5 1 0.1961(5) -0.3039(5) 0.2821(3) 0.0780(12)
    H5A 1 0.1285(5) -0.4036(5) 0.2635(3) 0.121(7)
    H5B 1 0.2864(5) -0.3590(5) 0.3084(3) 0.121(7)
    C6 1 0.1376(6) -0.2443(6) 0.4548(3) 0.0871(13)
    H6A 1 0.1708(6) -0.3711(6) 0.4634(3) 0.121(7)
    H6B 1 0.0411(6) -0.2392(6) 0.4628(3) 0.121(7)
    H6C 1 0.1924(6) -0.1653(6) 0.5038(3) 0.121(7)
    O7 1 0.0708(2) 0.1153(3) 0.3695(2) 0.0555(6)
    C8 1 0.1922(3) 0.1776(4) 0.1806(2) 0.0441(7)
    N9 1 0.3044(3) 0.2517(3) 0.2236(2) 0.0492(7)
    O10 1 0.3667(2) 0.1507(3) 0.3065(2) 0.0572(6)
    C11 1 0.1243(4) 0.2791(5) 0.0882(2) 0.0527(8)
    F12 1 0.0112(3) 0.3654(5) 0.0996(2) 0.1152(12)
    F13 1 0.2047(3) 0.4091(4) 0.0577(2) 0.0936(9)
    F14 1 0.0942(4) 0.1644(4) 0.0121(2) 0.1173(12)
    H3 1 0.0272(63) 0.0004(71) 0.1783(39) 0.121(7)
    H10 1 0.4569(66) 0.2394(74) 0.3293(36) 0.121(7)
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
    N1 0.072(2) 0.0047(13) 0.0141(12) 0.0507(15) 0.0086(11) 0.0471(14)
    C2 0.0381(12) 0.0010(12) 0.0036(10) 0.049(2) 0.0006(12) 0.0392(13)
    C3 0.055(2) -0.0098(14) 0.0095(11) 0.046(2) -0.0037(12) 0.0380(13)
    C4 0.111(3) -0.003(2) 0.035(2) 0.042(2) -0.011(2) 0.064(2)
    C5 0.119(4) 0.014(2) 0.034(2) 0.049(2) -0.001(2) 0.073(2)
    C6 0.121(4) 0.018(3) 0.025(2) 0.087(3) 0.028(2) 0.057(2)
    O7 0.0583(13) 0.0193(10) 0.0106(9) 0.0644(14) -0.0016(10) 0.0444(11)
    C8 0.056(2) 0.0008(13) 0.0133(12) 0.0392(14) -0.0028(11) 0.0390(14)
    N9 0.0535(15) -0.0089(12) 0.0100(11) 0.0451(13) -0.0013(11) 0.0495(13)
    O10 0.0551(13) -0.0067(11) 0.0009(10) 0.0570(13) 0.0040(10) 0.0564(13)
    C11 0.061(2) -0.0019(15) 0.0148(14) 0.056(2) 0.0055(13) 0.043(2)
    F12 0.090(2) 0.056(2) 0.0327(14) 0.164(3) 0.065(2) 0.097(2)
    F13 0.101(2) -0.0132(14) 0.0146(14) 0.092(2) 0.0420(14) 0.087(2)
    F14 0.210(4) -0.010(2) -0.020(2) 0.079(2) -0.0016(11) 0.0480(13)
_cod_database_code 2003185