#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202332.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_2202332
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m582
_journal_page_last  m583
_publ_section_title
;
cis-Bis(N,N-dimethyl-N'-2-chlorobenzoylthioureato)nickel(II)
;
loop_
_publ_author_name
  'Emen, Fatih Mehmet'
  'Fl\"orke, Ulrich'
  'K\"ulc\"u, Nevzat'
  'Arslan, Hakan'
_chemical_formula_moiety  'C20 H20 Cl2 N4 Ni O2 S2'
_chemical_formula_sum  'C20 H20 Cl2 N4 Ni O2 S2'
_chemical_formula_iupac  '[Ni (C10 H10 Cl N2 O S)2]'
_chemical_formula_weight  542.13
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  7.3679(14)
_cell_length_b  22.280(4)
_cell_length_c  27.448(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4505.8(14)
_cell_formula_units_Z  8
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.598
_diffrn_ambient_temperature  203(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
  Ni1 0.73553(10) 0.42207(3) 0.12268(2) 0.0304(2) Uani d . 1 . . Ni
  Cl1 1.0080(2) 0.23999(7) 0.13739(7) 0.0539(5) Uani d . 1 . . Cl
  Cl2 0.7657(2) 0.40590(7) -0.09794(5) 0.0438(4) Uani d . 1 . . Cl
  S1 0.7372(2) 0.46328(6) 0.19322(5) 0.0407(4) Uani d . 1 . . S
  S2 0.7369(2) 0.51140(6) 0.09348(5) 0.0403(4) Uani d . 1 . . S
  O1 0.7264(6) 0.34354(15) 0.14619(13) 0.0391(10) Uani d . 1 . . O
  O2 0.7407(6) 0.38496(15) 0.06211(13) 0.0377(10) Uani d . 1 . . O
  N1 0.7259(7) 0.34810(19) 0.23166(15) 0.0314(11) Uani d . 1 . . N
  N2 0.7356(7) 0.4270(2) 0.28378(15) 0.0394(12) Uani d . 1 . . N
  N3 0.8001(7) 0.45882(19) 0.00342(16) 0.0330(11) Uani d . 1 . . N
  N4 0.7227(7) 0.5573(2) 0.00576(17) 0.0352(11) Uani d . 1 . . N
  C1 0.7323(8) 0.4080(2) 0.23762(19) 0.0320(13) Uani d . 1 . . C
  C2 0.7225(8) 0.3221(2) 0.1889(2) 0.0346(13) Uani d . 1 . . C
  C3 0.6976(8) 0.2550(2) 0.19103(18) 0.0322(13) Uani d . 1 . . C
  C4 0.5497(10) 0.2320(3) 0.2160(2) 0.0445(16) Uani d . 1 . . C
  H4A 0.4709 0.2581 0.2326 0.053 Uiso calc R 1 . . H
  C5 0.5172(10) 0.1704(3) 0.2166(2) 0.0442(16) Uani d . 1 . . C
  H5A 0.4160 0.1552 0.2334 0.053 Uiso calc R 1 . . H
  C6 0.6327(10) 0.1315(3) 0.1926(2) 0.0465(17) Uani d . 1 . . C
  H6A 0.6091 0.0901 0.1930 0.056 Uiso calc R 1 . . H
  C7 0.7835(9) 0.1534(2) 0.1680(2) 0.0424(16) Uani d . 1 . . C
  H7A 0.8638 0.1271 0.1521 0.051 Uiso calc R 1 . . H
  C8 0.8132(8) 0.2150(2) 0.1675(2) 0.0342(14) Uani d . 1 . . C
  C9 0.7328(9) 0.3849(3) 0.3250(2) 0.0477(17) Uani d . 1 . . C
  H9A 0.7294 0.3440 0.3128 0.072 Uiso calc R 1 . . H
  H9B 0.6261 0.3923 0.3448 0.072 Uiso calc R 1 . . H
  H9C 0.8410 0.3905 0.3446 0.072 Uiso calc R 1 . . H
  C10 0.7394(9) 0.4909(3) 0.2978(2) 0.0489(17) Uani d . 1 . . C
  H10A 0.7404 0.5157 0.2688 0.073 Uiso calc R 1 . . H
  H10B 0.8477 0.4989 0.3169 0.073 Uiso calc R 1 . . H
  H10C 0.6327 0.5002 0.3171 0.073 Uiso calc R 1 . . H
  C11 0.7530(8) 0.5069(2) 0.0307(2) 0.0331(13) Uani d . 1 . . C
  C12 0.7966(8) 0.4038(2) 0.02090(19) 0.0312(13) Uani d . 1 . . C
  C13 0.8686(8) 0.3548(2) -0.01044(19) 0.0296(13) Uani d . 1 . . C
  C14 0.9483(8) 0.3060(2) 0.0141(2) 0.0385(14) Uani d . 1 . . C
  H14A 0.9513 0.3067 0.0483 0.046 Uiso calc R 1 . . H
  C15 1.0213(9) 0.2579(2) -0.0092(2) 0.0403(15) Uani d . 1 . . C
  H15A 1.0754 0.2266 0.0086 0.048 Uiso calc R 1 . . H
  C16 1.0147(9) 0.2558(3) -0.0598(2) 0.0431(15) Uani d . 1 . . C
  H16A 1.0668 0.2231 -0.0763 0.052 Uiso calc R 1 . . H
  C17 0.9326(9) 0.3010(3) -0.0858(2) 0.0425(15) Uani d . 1 . . C
  H17A 0.9235 0.2982 -0.1199 0.051 Uiso calc R 1 . . H
  C18 0.8625(9) 0.3511(3) -0.0615(2) 0.0373(14) Uani d . 1 . . C
  C19 0.7412(9) 0.5592(3) -0.0475(2) 0.0453(16) Uani d . 1 . . C
  H19A 0.7785 0.5200 -0.0593 0.068 Uiso calc R 1 . . H
  H19B 0.8318 0.5888 -0.0564 0.068 Uiso calc R 1 . . H
  H19C 0.6256 0.5699 -0.0620 0.068 Uiso calc R 1 . . H
  C20 0.6668(9) 0.6130(2) 0.0300(2) 0.0433(16) Uani d . 1 . . C
  H20A 0.6595 0.6064 0.0649 0.065 Uiso calc R 1 . . H
  H20B 0.5489 0.6253 0.0178 0.065 Uiso calc R 1 . . H
  H20C 0.7551 0.6443 0.0233 0.065 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
  Ni1 0.0414(5) 0.0215(3) 0.0283(3) 0.0004(4) 0.0022(4) -0.0016(3)
  Cl1 0.0512(11) 0.0414(9) 0.0691(11) 0.0041(8) 0.0148(9) -0.0010(8)
  Cl2 0.0564(10) 0.0415(8) 0.0334(7) 0.0025(8) -0.0004(8) 0.0033(6)
  S1 0.0654(11) 0.0240(6) 0.0326(7) -0.0016(8) 0.0013(9) -0.0044(6)
  S2 0.0657(11) 0.0215(6) 0.0338(7) 0.0014(8) 0.0039(9) -0.0014(5)
  O1 0.064(3) 0.0235(18) 0.0294(19) 0.001(2) 0.004(2) 0.0011(15)
  O2 0.061(3) 0.0232(18) 0.0287(19) -0.007(2) 0.005(2) -0.0007(15)
  N1 0.044(3) 0.026(2) 0.024(2) 0.002(2) 0.000(2) -0.0036(18)
  N2 0.058(3) 0.034(2) 0.027(2) -0.004(3) 0.001(3) -0.006(2)
  N3 0.043(3) 0.021(2) 0.035(2) -0.002(2) 0.004(2) -0.0014(19)
  N4 0.042(3) 0.023(2) 0.041(3) 0.003(2) -0.002(3) 0.000(2)
  C1 0.031(3) 0.034(3) 0.031(3) 0.004(3) 0.002(3) -0.004(2)
  C2 0.044(4) 0.026(3) 0.033(3) -0.002(3) 0.003(3) 0.001(2)
  C3 0.049(4) 0.026(3) 0.021(2) 0.000(3) -0.004(3) -0.002(2)
  C4 0.064(5) 0.035(3) 0.035(3) -0.003(3) 0.009(3) -0.003(3)
  C5 0.055(4) 0.037(3) 0.040(3) -0.008(3) 0.006(3) 0.005(3)
  C6 0.070(5) 0.024(3) 0.046(4) -0.007(3) -0.005(4) 0.005(3)
  C7 0.065(5) 0.025(3) 0.038(3) 0.001(3) -0.005(3) -0.005(2)
  C8 0.046(4) 0.029(3) 0.028(3) -0.002(3) -0.002(3) 0.006(2)
  C9 0.068(5) 0.046(4) 0.029(3) 0.001(4) -0.002(3) -0.001(3)
  C10 0.061(5) 0.039(3) 0.047(4) -0.004(4) 0.000(4) -0.026(3)
  C11 0.037(3) 0.026(3) 0.036(3) -0.002(3) 0.003(3) -0.001(2)
  C12 0.040(3) 0.026(3) 0.027(3) -0.002(3) -0.003(3) -0.004(2)
  C13 0.039(3) 0.021(3) 0.029(3) -0.002(3) 0.001(3) -0.001(2)
  C14 0.044(4) 0.028(3) 0.043(3) 0.000(3) 0.004(3) 0.000(3)
  C15 0.046(4) 0.029(3) 0.046(4) 0.003(3) -0.004(3) 0.004(3)
  C16 0.043(4) 0.039(3) 0.047(3) -0.003(3) 0.006(3) -0.010(3)
  C17 0.042(4) 0.045(4) 0.040(3) -0.006(3) 0.009(3) -0.004(3)
  C18 0.039(4) 0.038(3) 0.035(3) -0.004(3) 0.006(3) 0.003(3)
  C19 0.057(4) 0.041(3) 0.039(3) -0.004(4) 0.005(3) 0.008(3)
  C20 0.050(4) 0.023(3) 0.056(4) 0.006(3) 0.005(3) 0.008(3)
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
  Ni1 O2 . 1.857(4) y
  Ni1 O1 . 1.866(4) y
  Ni1 S1 . 2.1430(15) y
  Ni1 S2 . 2.1456(15) y
  Cl1 C8 . 1.747(6) ?
  Cl2 C18 . 1.733(6) ?
  S1 C1 . 1.733(5) y
  S2 C11 . 1.731(6) y
  O1 C2 . 1.265(6) y
  O2 C12 . 1.275(6) y
  N1 C2 . 1.310(7) y
  N1 C1 . 1.345(7) y
  N2 C1 . 1.336(6) ?
  N2 C9 . 1.470(7) ?
  N2 C10 . 1.477(7) ?
  N3 C12 . 1.316(7) y
  N3 C11 . 1.352(7) y
  N4 C11 . 1.334(7) ?
  N4 C20 . 1.468(7) ?
  N4 C19 . 1.470(7) ?
  C2 C3 . 1.508(7) ?
  C3 C4 . 1.385(8) ?
  C3 C8 . 1.392(8) ?
  C4 C5 . 1.394(8) ?
  C5 C6 . 1.381(8) ?
  C6 C7 . 1.388(9) ?
  C7 C8 . 1.391(7) ?
  C12 C13 . 1.488(7) ?
  C13 C18 . 1.403(7) ?
  C13 C14 . 1.407(7) ?
  C14 C15 . 1.359(7) ?
  C15 C16 . 1.389(8) ?
  C16 C17 . 1.375(8) ?
  C17 C18 . 1.399(8) ?
_cod_database_code 2202332