#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202617.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_2202617
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m982
_journal_page_last  m984
_publ_section_title
;
cis-DichloroBis[N-(3-chlorophenyl)pyridine-2-carboxamide]manganese(II)
;
loop_
_publ_author_name
  'Yang, Qi Yun'
  'Qi, Jian Ying'
  'Chan, Gang'
  'Zhou, Zhong Yuan'
  'Chan, Albert S. C.'
_chemical_formula_moiety  'C24 H18 Cl4 Mn N4 O2'
_chemical_formula_sum  'C24 H18 Cl4 Mn N4 O2'
_chemical_formula_iupac  '[Mn Cl2 (C12 H9 Cl N2 O)2]'
_chemical_formula_weight  591.16
_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, y, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  'x, -y, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  13.181(4)
_cell_length_b  9.738(3)
_cell_length_c  19.707(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2529.6(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  1.552
_diffrn_ambient_temperature  294(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
  Mn1 0.5000 0.14779(4) 0.7500 0.04223(11) Uani d S 1 . . Mn
  Cl1 0.53667(3) 0.30940(5) 0.65726(2) 0.05043(13) Uani d . 1 . . Cl
  Cl2 0.79788(6) -0.47714(6) 0.47450(3) 0.07830(19) Uani d . 1 . . Cl
  O1 0.57090(9) -0.02327(14) 0.69301(8) 0.0598(4) Uani d . 1 . . O
  N1 0.66481(10) 0.12703(14) 0.78397(8) 0.0403(3) Uani d . 1 . . N
  N2 0.71326(11) -0.13104(14) 0.65794(7) 0.0425(4) Uani d . 1 . . N
  H2 0.7771 -0.1397 0.6660 0.051 Uiso calc R 1 . . H
  C1 0.70914(14) 0.2057(2) 0.83029(10) 0.0478(5) Uani d . 1 . . C
  H1 0.6688 0.2646 0.8559 0.057 Uiso calc R 1 . . H
  C2 0.81198(15) 0.2042(2) 0.84218(11) 0.0560(5) Uani d . 1 . . C
  H2A 0.8405 0.2610 0.8750 0.067 Uiso calc R 1 . . H
  C3 0.87120(15) 0.1177(2) 0.80497(12) 0.0619(6) Uani d . 1 . . C
  H3 0.9409 0.1146 0.8120 0.074 Uiso calc R 1 . . H
  C4 0.82650(13) 0.0349(2) 0.75686(11) 0.0559(5) Uani d . 1 . . C
  H4 0.8656 -0.0253 0.7312 0.067 Uiso calc R 1 . . H
  C5 0.72325(12) 0.04220(17) 0.74719(9) 0.0382(4) Uani d . 1 . . C
  C6 0.66340(13) -0.04102(17) 0.69670(9) 0.0408(4) Uani d . 1 . . C
  C7 0.67341(13) -0.21423(17) 0.60492(9) 0.0429(4) Uani d . 1 . . C
  C8 0.57298(15) -0.2118(2) 0.58419(11) 0.0592(6) Uani d . 1 . . C
  H8 0.5261 -0.1567 0.6066 0.071 Uiso calc R 1 . . H
  C9 0.54332(18) -0.2919(3) 0.53012(12) 0.0726(7) Uani d . 1 . . C
  H9 0.4759 -0.2896 0.5162 0.087 Uiso calc R 1 . . H
  C10 0.60988(19) -0.3745(2) 0.49639(12) 0.0688(7) Uani d . 1 . . C
  H10 0.5887 -0.4281 0.4600 0.083 Uiso calc R 1 . . H
  C11 0.70928(17) -0.37620(19) 0.51777(10) 0.0536(5) Uani d . 1 . . C
  C12 0.74213(15) -0.29779(18) 0.57163(10) 0.0477(5) Uani d . 1 . . C
  H12 0.8096 -0.3010 0.5854 0.057 Uiso calc R 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
  Mn1 0.02083(18) 0.0482(2) 0.0576(2) 0.000 -0.00128(16) 0.000
  Cl1 0.0326(2) 0.0715(3) 0.0472(3) -0.0112(2) 0.00021(18) 0.0017(2)
  Cl2 0.1166(5) 0.0600(3) 0.0583(4) 0.0179(3) -0.0022(3) -0.0098(3)
  O1 0.0278(6) 0.0600(8) 0.0917(10) 0.0033(6) -0.0099(7) -0.0236(7)
  N1 0.0279(7) 0.0453(8) 0.0477(8) 0.0042(6) -0.0016(6) -0.0009(7)
  N2 0.0288(7) 0.0482(8) 0.0504(9) 0.0021(6) -0.0055(6) -0.0052(7)
  C1 0.0338(10) 0.0578(11) 0.0517(11) 0.0092(8) -0.0050(8) -0.0101(9)
  C2 0.0388(11) 0.0660(13) 0.0631(13) 0.0046(9) -0.0119(9) -0.0165(10)
  C3 0.0279(10) 0.0761(13) 0.0817(15) 0.0042(9) -0.0091(9) -0.0245(12)
  C4 0.0301(9) 0.0620(12) 0.0756(14) 0.0082(8) -0.0037(9) -0.0200(10)
  C5 0.0271(8) 0.0369(8) 0.0505(10) 0.0018(7) -0.0021(7) 0.0022(7)
  C6 0.0314(9) 0.0375(9) 0.0536(11) 0.0012(7) -0.0021(8) 0.0022(8)
  C7 0.0413(10) 0.0428(9) 0.0445(10) -0.0076(8) -0.0039(8) 0.0048(8)
  C8 0.0392(11) 0.0798(14) 0.0587(13) -0.0088(10) -0.0034(9) -0.0074(11)
  C9 0.0491(13) 0.1000(18) 0.0686(15) -0.0211(13) -0.0102(11) -0.0110(13)
  C10 0.0804(16) 0.0716(14) 0.0545(13) -0.0269(12) -0.0077(12) -0.0085(11)
  C11 0.0739(14) 0.0431(10) 0.0439(11) -0.0032(9) -0.0052(10) 0.0034(8)
  C12 0.0509(11) 0.0434(9) 0.0490(11) 0.0028(8) -0.0082(9) 0.0030(8)
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
  Mn1 O1 . 2.2158(14) y
  Mn1 N1 . 2.2821(15) y
  Mn1 Cl1 . 2.4598(7) y
  Cl2 C11 . 1.748(2) ?
  O1 C6 . 1.234(2) y
  N1 C1 . 1.327(2) y
  N1 C5 . 1.342(2) y
  N2 C6 . 1.336(2) y
  N2 C7 . 1.423(2) y
  N2 H2 . 0.8600 ?
  C1 C2 . 1.376(3) ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.363(3) ?
  C2 H2A . 0.9300 ?
  C3 C4 . 1.377(3) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.376(2) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.506(2) ?
  C7 C12 . 1.383(3) ?
  C7 C8 . 1.385(3) ?
  C8 C9 . 1.377(3) ?
  C8 H8 . 0.9300 ?
  C9 C10 . 1.363(3) ?
  C9 H9 . 0.9300 ?
  C10 C11 . 1.376(3) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.377(3) ?
  C12 H12 . 0.9300 ?
_cod_database_code 2202617