#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202508.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_2202508
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1666
_journal_page_last  o1667
_publ_section_title
;
1-(4-Chlorophenyl)propane-1,2-dione 2-oxime
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'C. R. Girija'
  'Noor Shahina Begum'
  'G. Nagendrappa'
_chemical_formula_moiety  'C9 H8 Cl N O2'
_chemical_formula_sum  'C9 H8 Cl N O2'
_chemical_formula_iupac  'C9 H8 Cl N O2'
_chemical_formula_weight  197.61
_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  11.066(2)
_cell_length_b  5.9348(13)
_cell_length_c  14.075(3)
_cell_angle_alpha  90
_cell_angle_beta  102.809(4)
_cell_angle_gamma  90
_cell_volume  901.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.456
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cl1 0.05231(5) 0.20157(11) 0.58546(4) 0.0719(2) Uani d . 1 . . Cl
  O1 0.28572(13) 0.7137(2) 1.00137(10) 0.0594(4) Uani d . 1 . . O
  O2 0.50727(12) 0.0870(2) 1.10942(8) 0.0489(3) Uani d . 1 . . O
  N2 0.43038(12) 0.2005(2) 1.03279(9) 0.0396(3) Uani d . 1 . . N
  C1 0.30377(14) 0.5182(2) 0.98319(11) 0.0409(3) Uani d . 1 . . C
  C2 0.38269(13) 0.3775(2) 1.06140(10) 0.0393(3) Uani d . 1 . . C
  C3 0.40766(17) 0.4612(3) 1.16376(12) 0.0533(4) Uani d . 1 . . C
  H3A 0.3959 0.3408 1.2063 0.080 Uiso calc R 1 . . H
  H3B 0.3517 0.5822 1.1686 0.080 Uiso calc R 1 . . H
  H3C 0.4915 0.5147 1.1823 0.080 Uiso calc R 1 . . H
  C4 0.12963(14) 0.2871(3) 0.70064(12) 0.0451(4) Uani d . 1 . . C
  C5 0.13464(14) 0.1433(3) 0.77855(13) 0.0448(4) Uani d . 1 . . C
  C6 0.19671(14) 0.2102(2) 0.87075(12) 0.0414(3) Uani d . 1 . . C
  C7 0.24950(13) 0.4241(2) 0.88476(11) 0.0383(3) Uani d . 1 . . C
  C8 0.24267(15) 0.5652(3) 0.80475(12) 0.0458(4) Uani d . 1 . . C
  C9 0.18444(16) 0.4970(3) 0.71215(12) 0.0504(4) Uani d . 1 . . C
  H2 0.535(2) -0.009(4) 1.0783(16) 0.069(7) Uiso d . 1 . . H
  H5 0.0959(18) 0.009(4) 0.7711(14) 0.053(5) Uiso d . 1 . . H
  H6 0.2013(18) 0.116(3) 0.9252(15) 0.052(5) Uiso d . 1 . . H
  H8 0.2786(19) 0.713(4) 0.8168(15) 0.055(5) Uiso d . 1 . . H
  H9 0.187(2) 0.593(4) 0.6565(18) 0.084(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
  Cl1 0.0710(4) 0.0893(4) 0.0486(3) -0.0117(3) -0.0016(2) -0.0149(2)
  O1 0.0765(9) 0.0363(6) 0.0614(8) 0.0058(5) 0.0069(7) -0.0092(5)
  O2 0.0620(7) 0.0442(6) 0.0351(6) 0.0078(5) -0.0011(5) -0.0014(5)
  N2 0.0469(7) 0.0348(6) 0.0344(6) -0.0007(5) 0.0032(5) -0.0001(5)
  C1 0.0437(7) 0.0337(7) 0.0456(8) -0.0023(6) 0.0107(6) -0.0028(6)
  C2 0.0424(7) 0.0374(7) 0.0383(7) -0.0056(6) 0.0093(6) -0.0048(6)
  C3 0.0591(10) 0.0594(10) 0.0403(8) 0.0021(8) 0.0090(7) -0.0134(7)
  C4 0.0369(7) 0.0521(9) 0.0442(8) 0.0016(6) 0.0043(6) -0.0067(6)
  C5 0.0411(8) 0.0374(7) 0.0552(9) -0.0048(6) 0.0094(7) -0.0070(6)
  C6 0.0439(8) 0.0345(7) 0.0460(8) -0.0028(6) 0.0101(6) 0.0005(6)
  C7 0.0375(7) 0.0337(7) 0.0427(7) 0.0015(5) 0.0067(6) -0.0010(5)
  C8 0.0494(8) 0.0352(7) 0.0504(9) -0.0035(6) 0.0058(7) 0.0034(6)
  C9 0.0531(9) 0.0499(9) 0.0457(8) -0.0017(7) 0.0055(7) 0.0072(7)
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
  Cl1 C4 . 1.7330(16) y
  O1 C1 . 1.2138(19) y
  O2 N2 . 1.3906(16) y
  O2 H2 . 0.82(2) ?
  N2 C2 . 1.2801(19) y
  C1 C7 . 1.491(2) y
  C1 C2 . 1.499(2) y
  C2 C3 . 1.491(2) y
  C3 H3A . 0.96 ?
  C3 H3B . 0.96 ?
  C3 H3C . 0.96 ?
  C4 C9 . 1.379(2) ?
  C4 C5 . 1.381(2) ?
  C5 C6 . 1.385(2) ?
  C5 H5 . 0.90(2) ?
  C6 C7 . 1.393(2) ?
  C6 H6 . 0.94(2) ?
  C7 C8 . 1.392(2) ?
  C8 C9 . 1.381(2) ?
  C8 H8 . 0.96(2) ?
  C9 H9 . 0.97(3) ?
_cod_database_code 2202508