#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202107.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_2202107
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o234
_journal_page_last  o236
_publ_section_title
;
N-(3-Chlorophenyl)-\a-(2-hydroxyphenyl)nitrone: supramolecular aggregation
through \p--\p and C---H...\p interactions
;
loop_
_publ_author_name
  'Mothi Mohamed, Ebrahim'
  'Chandrasekar, Srinivasan'
  'Panchanatheswaran, Krishnaswamy'
_chemical_formula_moiety  'C13 H10 Cl N O2'
_chemical_formula_sum  'C13 H10 Cl N O2'
_chemical_formula_iupac  'C13 H10 Cl N O2'
_chemical_formula_weight  247.67
_chemical_melting_point  .398E-305
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  5.9476(8)
_cell_length_b  14.613(8)
_cell_length_c  12.850(6)
_cell_angle_alpha  90.00
_cell_angle_beta  97.436(6)
_cell_angle_gamma  90.00
_cell_volume  1107.4(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.486
_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
  Cl 0.10997(8) 0.87607(4) 0.06473(3) 0.0673(2) Uani d . 1 . . Cl
  O1 0.17729(18) 0.84631(9) 0.46978(9) 0.0507(3) Uani d . 1 . . O
  O2 0.1357(2) 0.96928(10) 0.60065(10) 0.0542(4) Uani d . 1 . . O
  H1 0.124(4) 0.9255(18) 0.5458(19) 0.081 Uiso d . 1 . . H
  N 0.3918(2) 0.86041(9) 0.45613(10) 0.0365(3) Uani d . 1 . . N
  C1 0.3185(3) 0.84911(12) 0.16810(13) 0.0432(4) Uani d . 1 . . C
  C2 0.5202(3) 0.81116(12) 0.14679(14) 0.0479(4) Uani d . 1 . . C
  H2 0.5458 0.8002 0.0780 0.057 Uiso calc R 1 . . H
  C3 0.6826(3) 0.78987(12) 0.22973(15) 0.0486(4) Uani d . 1 . . C
  H3 0.8193 0.7644 0.2164 0.058 Uiso calc R 1 . . H
  C4 0.6464(3) 0.80565(12) 0.33237(13) 0.0438(4) Uani d . 1 . . C
  H4 0.7566 0.7909 0.3879 0.053 Uiso calc R 1 . . H
  C5 0.4422(3) 0.84400(11) 0.35048(12) 0.0364(3) Uani d . 1 . . C
  C6 0.2753(3) 0.86601(11) 0.26927(12) 0.0395(4) Uani d . 1 . . C
  H6 0.1383 0.8914 0.2824 0.047 Uiso calc R 1 . . H
  C7 0.5452(3) 0.88661(11) 0.53128(12) 0.0372(4) Uani d . 1 . . C
  H7 0.691(3) 0.8939(11) 0.5110(14) 0.040(5) Uiso d . 1 . . H
  C8 0.5097(2) 0.90366(11) 0.63910(12) 0.0355(3) Uani d . 1 . . C
  C9 0.6919(3) 0.88394(12) 0.71651(14) 0.0444(4) Uani d . 1 . . C
  H9 0.8273 0.8626 0.6966 0.053 Uiso calc R 1 . . H
  C10 0.6738(3) 0.89563(13) 0.82114(14) 0.0536(5) Uani d . 1 . . C
  H10 0.7938 0.8800 0.8717 0.064 Uiso calc R 1 . . H
  C11 0.4762(3) 0.93081(13) 0.85066(14) 0.0525(5) Uani d . 1 . . C
  H11 0.4641 0.9390 0.9215 0.063 Uiso calc R 1 . . H
  C12 0.2970(3) 0.95383(13) 0.77668(13) 0.0480(4) Uani d . 1 . . C
  H12 0.1657 0.9781 0.7978 0.058 Uiso calc R 1 . . H
  C13 0.3110(3) 0.94098(11) 0.67035(12) 0.0393(4) Uani d . 1 . . C
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
  Cl 0.0592(3) 0.1059(5) 0.0345(3) -0.0032(3) -0.00284(19) 0.0013(2)
  O1 0.0319(6) 0.0774(9) 0.0433(7) -0.0128(6) 0.0072(5) -0.0037(6)
  O2 0.0390(6) 0.0742(9) 0.0485(7) 0.0154(6) 0.0019(5) 0.0027(6)
  N 0.0303(6) 0.0447(7) 0.0346(7) -0.0015(5) 0.0046(5) 0.0027(5)
  C1 0.0445(9) 0.0498(10) 0.0349(8) -0.0084(7) 0.0039(7) -0.0010(7)
  C2 0.0542(10) 0.0507(10) 0.0412(9) -0.0091(8) 0.0159(7) -0.0087(7)
  C3 0.0445(9) 0.0469(10) 0.0571(11) 0.0010(7) 0.0171(8) -0.0076(8)
  C4 0.0387(8) 0.0447(9) 0.0477(9) 0.0030(7) 0.0046(7) -0.0013(7)
  C5 0.0362(8) 0.0385(8) 0.0348(8) -0.0034(6) 0.0058(6) -0.0007(6)
  C6 0.0352(8) 0.0462(9) 0.0370(8) -0.0021(7) 0.0044(6) -0.0010(7)
  C7 0.0303(8) 0.0430(9) 0.0379(8) -0.0002(6) 0.0036(6) 0.0010(6)
  C8 0.0335(7) 0.0375(8) 0.0347(8) -0.0027(6) 0.0014(6) 0.0013(6)
  C9 0.0387(9) 0.0490(10) 0.0434(9) 0.0017(7) -0.0031(7) -0.0022(7)
  C10 0.0563(11) 0.0597(12) 0.0402(9) 0.0001(8) -0.0113(8) -0.0001(8)
  C11 0.0654(11) 0.0575(11) 0.0346(8) -0.0112(9) 0.0066(8) -0.0035(8)
  C12 0.0488(9) 0.0529(10) 0.0446(9) -0.0035(8) 0.0146(7) -0.0039(8)
  C13 0.0357(8) 0.0418(9) 0.0402(8) -0.0009(6) 0.0041(6) 0.0034(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
  Cl C1 . 1.7412(18) y
  O1 N . 1.3260(16) y
  O2 C13 . 1.3488(19) y
  O2 H1 . 0.95(3) ?
  N C7 . 1.298(2) y
  N C5 . 1.448(2) y
  C1 C6 . 1.380(2) ?
  C1 C2 . 1.380(2) ?
  C2 C3 . 1.378(3) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.383(2) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.384(2) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.382(2) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.450(2) y
  C7 H7 . 0.942(18) ?
  C8 C9 . 1.403(2) ?
  C8 C13 . 1.406(2) ?
  C9 C10 . 1.373(3) ?
  C9 H9 . 0.9300 ?
  C10 C11 . 1.380(3) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.375(3) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.392(2) ?
  C12 H12 . 0.9300 ?