#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012718.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_2012718
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m300
_journal_page_last  m301
_publ_section_title
;
Dichlorobis(2-methylquinoline N-oxide-\kO)zinc(II) from powder data
;
loop_
_publ_author_name
  'Ivashevskaja, Svetlana N.'
  'Aleshina, Lyudmila A.'
  'Andreev, Vladimir P.'
  'Nizhnik, Yakov P.'
  'Chernyshev, Vladimir V.'
  'Schenk, Hendrik'
_chemical_formula_moiety  'C20 H18 Cl2 N2 O2 Zn'
_chemical_formula_sum  'C20 H18 Cl2 N2 O2 Zn'
_chemical_formula_iupac  '[Zn Cl2 (C10 H9 N O)2]'
_chemical_formula_weight  454.63
_chemical_melting_point  493.0(10)
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  '-x-1/2, y-1/2, z'
  'x, -y, z-1/2'
_cell_length_a  14.052(6)
_cell_length_b  10.192(5)
_cell_length_c  14.047(6)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2011.8(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.501
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Zn 0.0000 0.2186(3) 0.2500 0.0600(10)
  Uiso d S 1 . Zn
  Cl1 -0.1368(3) 0.3277(4) 0.2700(3) 0.064(2) Uiso d . 1 . Cl
  O1 -0.0144(6) 0.1043(8) 0.1370(6) 0.0490(10)
  Uiso d . 1 . O
  N1 0.0601(10) 0.1072(13) 0.0775(8) 0.049 Uiso d . 1 . N
  C2 0.1317(11) 0.0199(13) 0.0905(11) 0.049 Uiso d . 1 . C
  C3 0.2118(9) 0.0180(14) 0.0273(11) 0.049 Uiso d . 1 . C
  C4 0.2171(10) 0.0999(15) -0.0489(10) 0.049 Uiso d . 1 . C
  C5 0.1496(11) 0.2879(14) -0.1372(12) 0.049 Uiso d . 1 . C
  C6 0.0764(12) 0.3752(14) -0.1497(9) 0.049 Uiso d . 1 . C
  C7 -0.0011(12) 0.3774(13) -0.0885(10) 0.049 Uiso d . 1 . C
  C8 -0.0106(12) 0.2866(14) -0.0164(8) 0.049 Uiso d . 1 . C
  C9 0.0645(11) 0.1963(15) -0.0012(9) 0.049 Uiso d . 1 . C
  C10 0.1450(11) 0.1957(13) -0.0622(10) 0.049 Uiso d . 1 . C
  C11 0.1271(10) -0.0802(14) 0.1690(10) 0.049 Uiso d . 1 . C
  H3 0.2592 -0.0439 0.0362 0.051 Uiso d . 1 . H
  H4 0.2704 0.0983 -0.0884 0.051 Uiso d . 1 . H
  H5 0.1998 0.2849 -0.1803 0.051 Uiso d . 1 . H
  H6 0.0785 0.4336 -0.2013 0.051 Uiso d . 1 . H
  H7 -0.0510 0.4354 -0.0998 0.051 Uiso d . 1 . H
  H8 -0.0625 0.2895 0.0243 0.051 Uiso d . 1 . H
  H111 0.0741 -0.0638 0.2076 0.051 Uiso d . 1 . H
  H112 0.1234 -0.1656 0.1398 0.051 Uiso d . 1 . H
  H113 0.1854 -0.0751 0.2048 0.051 Uiso d . 1 . H
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
  Zn Cl1 4 2.238(5) ?
  Zn O1 4 1.979(9) ?
  Zn Cl1 . 2.238(5) yes
  Zn O1 . 1.979(9) yes
  O1 N1 . 1.341(16) yes
  N1 C9 . 1.432(18) ?
  C2 N1 . 1.35(2) ?
  C2 C11 . 1.50(2) ?
  C3 C4 . 1.36(2) ?
  C3 C2 . 1.43(2) ?
  C3 H3 . 0.93 ?
  C4 H4 . 0.93 ?
  C5 C6 . 1.37(2) ?
  C5 H5 . 0.93 ?
  C6 C7 . 1.39(2) ?
  C6 H6 . 0.94 ?
  C7 C8 . 1.38(2) ?
  C7 H7 . 0.93 ?
  C8 H8 . 0.93 ?
  C9 C8 . 1.42(2) ?
  C9 C10 . 1.42(2) ?
  C10 C5 . 1.41(2) ?
  C10 C4 . 1.42(2) ?
  C11 H111 . 0.94 ?
  C11 H112 . 0.96 ?
  C11 H113 . 0.96 ?