#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010424.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_2010424
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  270
_journal_page_last  272
_publ_section_title
;
Oxime of 1-Methyl-3-trifluoroacetylpyrrolidin-2-one
;
_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
  'Tinant, Bernard'
  'Declercq, Jean-Paul'
  'Bouillon, Jean-Philippe'
_chemical_formula_moiety  'C7 H9 F3 N2 O2'
_chemical_formula_sum  'C7 H9 F3 N2 O2'
_chemical_formula_weight  210.16
_chemical_melting_point  130
_symmetry_cell_setting  monoclinic
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
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.512
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.073
_refine_ls_wR_factor_obs  0.230
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N1 0.1506(3) -0.1790(4) 0.3546(2) 0.0561(7) Uani d . 1 . N
  C2 0.1133(3) -0.0089(4) 0.3203(2) 0.0425(7) Uani d . 1 . C
  C3 0.1254(3) -0.0006(4) 0.2097(2) 0.0461(7) Uani d . 1 . C
  C4 0.2059(5) -0.1765(5) 0.1925(3) 0.0699(11) Uani d . 1 . C
  H4A 0.3029(5) -0.1468(5) 0.1895(3) 0.121(7) Uiso calc R 1 . H
  H4B 0.1645(5) -0.2369(5) 0.1304(3) 0.121(7) Uiso calc R 1 . H
  C5 0.1961(5) -0.3039(5) 0.2821(3) 0.0780(12) Uani d . 1 . C
  H5A 0.1285(5) -0.4036(5) 0.2635(3) 0.121(7) Uiso calc R 1 . H
  H5B 0.2864(5) -0.3590(5) 0.3084(3) 0.121(7) Uiso calc R 1 . H
  C6 0.1376(6) -0.2443(6) 0.4548(3) 0.0871(13) Uani d . 1 . C
  H6A 0.1708(6) -0.3711(6) 0.4634(3) 0.121(7) Uiso calc R 1 . H
  H6B 0.0411(6) -0.2392(6) 0.4628(3) 0.121(7) Uiso calc R 1 . H
  H6C 0.1924(6) -0.1653(6) 0.5038(3) 0.121(7) Uiso calc R 1 . H
  O7 0.0708(2) 0.1153(3) 0.3695(2) 0.0555(6) Uani d . 1 . O
  C8 0.1922(3) 0.1776(4) 0.1806(2) 0.0441(7) Uani d . 1 . C
  N9 0.3044(3) 0.2517(3) 0.2236(2) 0.0492(7) Uani d . 1 . N
  O10 0.3667(2) 0.1507(3) 0.3065(2) 0.0572(6) Uani d . 1 . O
  C11 0.1243(4) 0.2791(5) 0.0882(2) 0.0527(8) Uani d . 1 . C
  F12 0.0112(3) 0.3654(5) 0.0996(2) 0.1152(12) Uani d . 1 . F
  F13 0.2047(3) 0.4091(4) 0.0577(2) 0.0936(9) Uani d . 1 . F
  F14 0.0942(4) 0.1644(4) 0.0121(2) 0.1173(12) Uani d . 1 . F
  H3 0.027(6)  0.000(7)  0.178(4)  0.121(7) Uiso d . 1 . H
  H10 0.457(7)  0.239(7)  0.329(4)  0.121(7) Uiso d . 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  N1 0.072(2) 0.0507(15) 0.0471(14) 0.0047(13) 0.0141(12) 0.0086(11)
  C2 0.0381(12) 0.049(2) 0.0392(13) 0.0010(12) 0.0036(10) 0.0006(12)
  C3 0.055(2) 0.046(2) 0.0380(13) -0.0098(14) 0.0095(11) -0.0037(12)
  C4 0.111(3) 0.042(2) 0.064(2) -0.003(2) 0.035(2) -0.011(2)
  C5 0.119(4) 0.049(2) 0.073(2) 0.014(2) 0.034(2) -0.001(2)
  C6 0.121(4) 0.087(3) 0.057(2) 0.018(3) 0.025(2) 0.028(2)
  O7 0.0583(13) 0.0644(14) 0.0444(11) 0.0193(10) 0.0106(9) -0.0016(10)
  C8 0.056(2) 0.0392(14) 0.0390(14) 0.0008(13) 0.0133(12) -0.0028(11)
  N9 0.0535(15) 0.0451(13) 0.0495(13) -0.0089(12) 0.0100(11) -0.0013(11)
  O10 0.0551(13) 0.0570(13) 0.0564(13) -0.0067(11) 0.0009(10) 0.0040(10)
  C11 0.061(2) 0.056(2) 0.043(2) -0.0019(15) 0.0148(14) 0.0055(13)
  F12 0.090(2) 0.164(3) 0.097(2) 0.056(2) 0.0327(14) 0.065(2)
  F13 0.101(2) 0.092(2) 0.087(2) -0.0132(14) 0.0146(14) 0.0420(14)
  F14 0.210(4) 0.079(2) 0.0480(13) -0.010(2) -0.020(2) -0.0016(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C2 . 1.327(4) yes
  N1 C5 . 1.450(4) yes
  N1 C6 . 1.462(4) yes
  C2 O7 . 1.222(4) yes
  C2 C3 . 1.527(4) yes
  C3 C8 . 1.508(4) yes
  C3 C4 . 1.515(5) yes
  C3 H3 . 0.97(6) ?
  C4 C5 . 1.534(5) yes
  C4 H4A . 0.97 ?
  C4 H4B . 0.97 ?
  C5 H5A . 0.97 ?
  C5 H5B . 0.97 ?
  C6 H6A . 0.96 ?
  C6 H6B . 0.96 ?
  C6 H6C . 0.96 ?
  C8 N9 . 1.259(4) yes
  C8 C11 . 1.500(4) yes
  N9 O10 . 1.386(3) yes
  O10 H10 . 1.08(6) ?
  C11 F12 . 1.288(4) yes
  C11 F14 . 1.311(4) yes
  C11 F13 . 1.321(4) yes