#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/01/2200100.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_2200100
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m92
_journal_page_last  m94
_publ_section_title
;
On the reaction of nickel(II) ions with perthioacetic acid
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Mahmoudkhani, Amir H.'
  'Langer, Vratislav'
_chemical_name_common  'Bis(methylperthiocarboxylato)nickel(II)'
_chemical_formula_sum  'C4 H6 Ni S6'
_chemical_formula_iupac  '[Ni (C2 H3 S3)2]'
_chemical_formula_weight  305.16
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  5.3169(3)
_cell_length_b  6.1524(3)
_cell_length_c  15.9722(8)
_cell_angle_alpha  90.00
_cell_angle_beta  92.500(10)
_cell_angle_gamma  90.00
_cell_volume  521.98(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  297(2)
_exptl_crystal_density_diffrn  1.942
_diffrn_ambient_temperature  297(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  .0000  .0000  .0000  .0387(2) Uani d S 1 . . Ni
  S3  .07836(17)  -.17320(15)  .11602(5)  .0607(3) Uani d . 1 . . S
  S2  .35389(19)  -.00717(14)  .18086(6)  .0579(3) Uani d . 1 . . S
  S1  .27462(17)  .25107(13)  .02763(5)  .0542(3) Uani d . 1 . . S
  C2  .6249(6)  .3537(6)  .1523(2)  .0622(9) Uani d . 1 . . C
  H2A  .6870  .3053  .2065  .093 Uiso calc R 1 . . H
  H2B  .5583  .4981  .1568  .093 Uiso calc R 1 . . H
  H2C  .7600  .3541  .1143  .093 Uiso calc R 1 . . H
  C1  .4217(6)  .2036(5)  .12013(18)  .0464(7) Uani d . 1 . . C
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  .0409(3)  .0398(3)  .0349(3)  -.0043(2)  -.0047(2)  -.00078(19)
  S3  .0718(6)  .0588(5)  .0495(5)  -.0227(4)  -.0204(4)  .0135(4)
  S2  .0594(6)  .0647(6)  .0477(5)  -.0121(4)  -.0191(4)  .0079(3)
  S1  .0613(5)  .0536(5)  .0466(5)  -.0189(4)  -.0124(4)  .0057(3)
  C2  .0541(19)  .074(2)  .057(2)  -.0187(17)  -.0132(16)  -.0069(17)
  C1  .0419(15)  .0531(18)  .0436(16)  -.0037(13)  -.0034(12)  -.0053(13)
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 S1 . 2.1579(8) yes
  Ni1 S1 3 2.1579(8) ?
  Ni1 S3 3 2.1623(8) ?
  Ni1 S3 . 2.1623(8) yes
  S3 S2 . 2.0322(12) yes
  S2 C1 . 1.668(3) yes
  S1 C1 . 1.667(3) yes
  C2 C1 . 1.496(4) yes
  C2 H2A .  .96 ?
  C2 H2B .  .96 ?
  C2 H2C .  .96 ?
_cod_database_code 2200100