#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008246.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_2008246
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  318
_journal_page_last  320
_publ_section_title
;
Dichloro[2,2'-(2,5-dithiahexamethylene)dipyridine-N,N',S,S']nickel(II)
;
loop_
_publ_author_name
  'Thangarasu Pandiyan'
  'Bern\`es, Sylvain'
  'Dur\'an de Baz\'ua, Carmen'
_chemical_formula_moiety  '[Ni(C14 H16 N2 S2 )]Cl2 '
_chemical_formula_sum  'C14 H16 Cl2 N2 Ni S2'
_chemical_formula_weight  406.02
_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  14.5297(16)
_cell_length_b  8.2314(14)
_cell_length_c  14.3684(18)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1718.5(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.569
_diffrn_ambient_temperature  293(2)
_refine_ls_wR_factor_obs  0.0641
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 0.5000 0.24074(4) 0.2500 0.02683(11) Uani d S 1 . . Ni
  Cl1 0.42223(4) 0.04683(7) 0.34507(4) 0.04086(14) Uani d . 1 . . Cl
  S1 0.42148(5) 0.45514(8) 0.33515(4) 0.05032(17) Uani d . 1 . . S
  N1 0.38552(11) 0.2680(2) 0.16125(11) 0.0332(4) Uani d . 1 . . N
  C1 0.4490(2) 0.6277(3) 0.2609(2) 0.0719(9) Uani d . 1 . . C
  H1A 0.4139 0.6211 0.2036 0.108 Uiso calc R 1 . . H
  H1B 0.4325 0.7280 0.2923 0.108 Uiso calc R 1 . . H
  C2 0.30961(16) 0.3965(3) 0.29291(17) 0.0534(7) Uani d . 1 . . C
  H2A 0.2864 0.3086 0.3312 0.064 Uiso calc R 1 . . H
  H2B 0.2679 0.4878 0.2997 0.064 Uiso calc R 1 . . H
  C3 0.30933(14) 0.3429(3) 0.19313(15) 0.0373(5) Uani d . 1 . . C
  C4 0.23288(16) 0.3673(3) 0.13748(18) 0.0492(6) Uani d . 1 . . C
  H4A 0.1809 0.4183 0.1614 0.059 Uiso calc R 1 . . H
  C5 0.23435(18) 0.3153(3) 0.04624(18) 0.0561(7) Uani d . 1 . . C
  H5A 0.1836 0.3306 0.0078 0.067 Uiso calc R 1 . . H
  C6 0.31263(18) 0.2401(3) 0.01305(17) 0.0511(6) Uani d . 1 . . C
  H6A 0.3156 0.2046 -0.0483 0.061 Uiso calc R 1 . . H
  C7 0.38624(16) 0.2184(3) 0.07194(15) 0.0395(5) Uani d . 1 . . C
  H7A 0.4387 0.1673 0.0491 0.047 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 0.02577(17) 0.02649(17) 0.02823(17) 0.000 0.00156(13) 0.000
  Cl1 0.0405(3) 0.0411(3) 0.0410(3) -0.0123(2) 0.0048(2) 0.0039(2)
  S1 0.0568(4) 0.0486(3) 0.0455(3) 0.0166(3) -0.0045(3) -0.0167(3)
  N1 0.0308(8) 0.0366(9) 0.0322(8) 0.0038(7) -0.0012(7) 0.0014(7)
  C1 0.088(2) 0.0275(10) 0.101(2) 0.0115(12) -0.019(2) -0.0075(15)
  C2 0.0418(13) 0.0687(17) 0.0498(13) 0.0216(12) 0.0055(11) -0.0058(13)
  C3 0.0315(10) 0.0390(11) 0.0413(11) 0.0048(9) 0.0012(9) 0.0032(10)
  C4 0.0351(11) 0.0493(13) 0.0633(15) 0.0095(10) -0.0053(11) 0.0084(12)
  C5 0.0489(14) 0.0601(15) 0.0592(15) 0.0065(13) -0.0244(12) 0.0068(14)
  C6 0.0553(14) 0.0570(15) 0.0410(12) 0.0010(13) -0.0127(11) 0.0006(12)
  C7 0.0405(11) 0.0427(12) 0.0353(10) 0.0036(9) -0.0018(9) -0.0008(9)
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 N1 . 2.1078(16) y
  Ni1 N1 3_655 2.1078(16) n
  Ni1 Cl1 . 2.3855(6) y
  Ni1 Cl1 3_655 2.3855(6) n
  Ni1 S1 3_655 2.4316(7) n
  Ni1 S1 . 2.4316(7) y
  S1 C2 . 1.801(3) y
  S1 C1 . 1.821(3) y
  N1 C7 . 1.347(3) n
  N1 C3 . 1.348(3) n
  C1 C1 3_655 1.516(6) n
  C2 C3 . 1.500(3) n
  C3 C4 . 1.383(3) n
  C4 C5 . 1.379(4) n
  C5 C6 . 1.380(4) n
  C6 C7 . 1.375(3) n