#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008866.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_2008866
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1436
_journal_page_last  1438
_publ_section_title
;
Bis[\m-2,2',2''-nitrilotriethanethiolato(2-)-N,S,S':S']dinickel(II)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_[local]_cod_cif_authors_sg_H-M  'A 2/a'
loop_
_publ_author_name
  'Davies, Sian C.'
  'Evans, David J.'
  'Hughes, David L.'
  'Longhurst, Steven'
_chemical_formula_moiety  'C12 H26 N2 Ni2 S6'
_chemical_formula_sum  'C12 H26 N2 Ni2 S6'
_chemical_formula_structural  '[(Ni {N(CH2CH2S)2 (CH2CH2SH)})2]'
_chemical_formula_iupac  '[Ni2 (C6 H13 N1 S3)2]'
_chemical_formula_weight  508.13
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y, z'
  'x, y+1/2, z+1/2'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y, -z'
  '-x, -y+1/2, -z+1/2'
  '-x-1/2, y+1/2, -z+1/2'
_cell_length_a  23.727(3)
_cell_length_b  5.8370(5)
_cell_length_c  14.377(2)
_cell_angle_alpha  90.00
_cell_angle_beta  98.337(10)
_cell_angle_gamma  90.00
_cell_volume  1970.1(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293.0(10)
_exptl_crystal_density_diffrn  1.713
_diffrn_ambient_temperature  293.0(10)
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
  Ni 0.30740(3) 0.1690(2) 0.02787(5) 0.0358(3) Uani d . 1 . Ni
  S1 0.25776(7) 0.0081(3) -0.09689(11) 0.0405(4) Uani d . 1 . S
  C14 0.2809(3) 0.1930(12) -0.1861(4) 0.045(2) Uani d . 1 . C
  H14A 0.3046(3) 0.1064(12) -0.2232(4) 0.054 Uiso calc R 1 . H
  H14B 0.2480(3) 0.2484(12) -0.2280(4) 0.054 Uiso calc R 1 . H
  C41 0.3140(3) 0.3921(11) -0.1409(4) 0.039(2) Uani d . 1 . C
  H41A 0.2877(3) 0.5062(11) -0.1234(4) 0.046 Uiso calc R 1 . H
  H41B 0.3356(3) 0.4616(11) -0.1858(4) 0.046 Uiso calc R 1 . H
  S2 0.35642(7) 0.3222(4) 0.15028(12) 0.0560(5) Uani d . 1 . S
  C24 0.4067(3) 0.4820(14) 0.0903(5) 0.061(2) Uani d . 1 . C
  H24A 0.4170(3) 0.6240(14) 0.1235(5) 0.074 Uiso calc R 1 . H
  H24B 0.4411(3) 0.3926(14) 0.0894(5) 0.074 Uiso calc R 1 . H
  C42 0.3798(3) 0.5324(12) -0.0076(5) 0.052(2) Uani d . 1 . C
  H42A 0.4083(3) 0.5933(12) -0.0430(5) 0.063 Uiso calc R 1 . H
  H42B 0.3505(3) 0.6479(12) -0.0065(5) 0.063 Uiso calc R 1 . H
  N4 0.3540(2) 0.3210(9) -0.0552(3) 0.0348(12) Uani d . 1 . N
  C43 0.3976(2) 0.1551(12) -0.0763(4) 0.043(2) Uani d . 1 . C
  H43A 0.3781(2) 0.0183(12) -0.1022(4) 0.052 Uiso calc R 1 . H
  H43B 0.4203(2) 0.1118(12) -0.0173(4) 0.052 Uiso calc R 1 . H
  C34 0.4379(3) 0.2298(12) -0.1428(5) 0.058(2) Uani d . 1 . C
  H34A 0.4599(3) 0.3606(12) -0.1165(5) 0.069 Uiso calc R 1 . H
  H34B 0.4163(3) 0.2761(12) -0.2023(5) 0.069 Uiso calc R 1 . H
  S3 0.48546(8) -0.0008(5) -0.1623(2) 0.0730(7) Uani d . 1 . S
  H3 0.442(3)  -0.151(13)  -0.210(5)  0.10(3)  Uiso d . 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
  Ni 0.0381(5) 0.0378(5) 0.0325(4) 0.0008(5) 0.0082(3) 0.0011(5)
  S1 0.0460(10) 0.0403(9) 0.0357(9) 0.0021(9) 0.0074(8) -0.0042(9)
  C14 0.047(4) 0.054(4) 0.034(3) 0.006(4) 0.008(3) 0.002(4)
  C41 0.043(4) 0.038(4) 0.034(4) 0.007(3) 0.005(3) 0.011(3)
  S2 0.0497(11) 0.0806(14) 0.0378(10) -0.0140(12) 0.0063(8) -0.0077(12)
  C24 0.052(4) 0.075(6) 0.054(5) -0.009(4) -0.001(4) -0.015(5)
  C42 0.057(5) 0.044(5) 0.056(5) -0.011(4) 0.007(4) 0.003(4)
  N4 0.031(3) 0.037(3) 0.037(3) 0.003(3) 0.007(2) 0.002(3)
  C43 0.040(4) 0.046(4) 0.044(4) 0.008(4) 0.005(3) 0.005(4)
  C34 0.049(4) 0.060(5) 0.067(5) 0.009(4) 0.022(4) 0.003(4)
  S3 0.0557(13) 0.092(2) 0.0744(14) 0.0242(14) 0.0201(11) 0.0001(15)
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
  Ni S1 . 2.208(2) yes
  Ni S1 6_655 2.168(2) yes
  Ni S2 . 2.158(2) yes
  Ni N4 . 1.953(5) yes
  Ni Ni 6_655 2.726(2) yes
  S1 C14 . 1.822(6) yes
  S1 Ni 6_655 2.168(2) no
  C14 C41 . 1.497(8) no
  C14 H14A . 0.97 no
  C14 H14B . 0.97 no
  C41 N4 . 1.501(7) no
  C41 H41A . 0.97 no
  C41 H41B . 0.97 no
  S2 C24 . 1.826(7) yes
  S3 C34 . 1.803(6) yes
  N4 C43 . 1.482(7) no
  C24 C42 . 1.488(9) no
  C24 H24A . 0.97 no
  C24 H24B . 0.97 no
  C42 N4 . 1.498(8) no
  C42 H42A . 0.97 no
  C42 H42B . 0.97 no
  C43 C34 . 1.511(8) no
  C43 H43A . 0.97 no
  C43 H43B . 0.97 no
  C34 H34A . 0.97 no
  C34 H34B . 0.97 no
  S3 H3 . 1.44(7) no
_cod_database_code 2008866