#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012116.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_2012116
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  905
_journal_page_last  908
_publ_section_title
;
Comparative X-ray study of three nickel(II)-thiocyanate compounds
;
loop_
_publ_author_name
  "Freire, Eleonora"
  "Baggio, Sergio"
  "Suescun, Leopoldo"
  "Baggio, Ricardo"
_chemical_formula_moiety  'C26 H16 N6 Ni  S2'
_chemical_formula_sum  'C26 H16 N6 Ni  S2'
_chemical_formula_iupac  '[Ni(CNS)2 (C12 H8 N2 )2 ]'
_chemical_formula_weight  535.28
_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  13.018(3)
_cell_length_b  10.116(2)
_cell_length_c  17.536(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2309.3(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.540
_diffrn_ambient_temperature  293(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
  Ni  .5000  .14932(4)  .7500  .04498(14) Uani d S 1 . . Ni
  S1C  .36738(6)  .47038(8)  .92184(4)  .0775(2) Uani d . 1 . . S
  C1C  .42580(17)  .3644(2)  .86805(14)  .0502(6) Uani d . 1 . . C
  N1C  .46872(16)  .2886(2)  .83068(13)  .0610(6) Uani d . 1 . . N
  N1A  .34410(14)  .12650(19)  .72242(11)  .0459(5) Uani d . 1 . . N
  N2A  .50816(14)  .00397(19)  .66427(10)  .0479(4) Uani d . 1 . . N
  C1A  .26146(19)  .1865(3)  .75271(16)  .0591(6) Uani d . 1 . . C
  H1AA  .2720  .2523  .7890  .071 Uiso calc R 1 . . H
  C2A  .1616(2)  .1555(3)  .73267(17)  .0680(8) Uani d . 1 . . C
  H2AA  .1069  .1988  .7558  .082 Uiso calc R 1 . . H
  C3A  .14416(19)  .0620(3)  .67928(17)  .0682(8) Uani d . 1 . . C
  H3AA  .0771  .0415  .6652  .082 Uiso calc R 1 . . H
  C4A  .22676(18)  -.0044(3)  .64487(14)  .0557(6) Uani d . 1 . . C
  C5A  .32699(17)  .0324(2)  .66914(13)  .0478(6) Uani d . 1 . . C
  C6A  .41377(17)  -.0325(2)  .63694(13)  .0475(6) Uani d . 1 . . C
  C7A  .40052(19)  -.1279(3)  .57973(15)  .0603(7) Uani d . 1 . . C
  C8A  .4900(2)  -.1845(3)  .54941(18)  .0813(9) Uani d . 1 . . C
  H8AA  .4851  -.2490  .5118  .098 Uiso calc R 1 . . H
  C9A  .5845(2)  -.1449(3)  .5752(2)  .0804(9) Uani d . 1 . . C
  H9AA  .6441  -.1812  .5548  .096 Uiso calc R 1 . . H
  C10A  .5903(2)  -.0497(3)  .63239(16)  .0664(7) Uani d . 1 . . C
  H10A  .6548  -.0225  .6489  .080 Uiso calc R 1 . . H
  C12A  .2997(2)  -.1616(3)  .55696(17)  .0711(8) Uani d . 1 . . C
  H12A  .2904  -.2247  .5190  .085 Uiso calc R 1 . . H
  C11A  .2173(2)  -.1048(3)  .58879(17)  .0705(8) Uani d . 1 . . C
  H11A  .1521  -.1318  .5737  .085 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
  Ni  .0372(2)  .0441(2)  .0537(2)  .000  -.0061(2)  .000
  S1C  .0795(5)  .0761(5)  .0770(5)  .0113(4)  .0084(4)  -.0117(4)
  C1C  .0439(12)  .0519(14)  .0549(14)  -.0121(12)  -.0039(11)  .0006(13)
  N1C  .0526(11)  .0566(13)  .0739(15)  -.0014(11)  .0023(11)  -.0081(12)
  N1A  .0417(10)  .0424(11)  .0535(11)  -.0021(8)  -.0048(9)  .0018(9)
  N2A  .0374(9)  .0498(10)  .0564(11)  .0038(10)  -.0047(10)  -.0066(9)
  C1A  .0466(13)  .0634(15)  .0673(15)  .0078(11)  -.0043(14)  -.0010(14)
  C2A  .0430(13)  .0744(19)  .086(2)  .0032(14)  .0012(13)  .0006(17)
  C3A  .0382(13)  .0716(19)  .095(2)  -.0101(13)  -.0146(14)  .0086(18)
  C4A  .0519(13)  .0563(15)  .0589(14)  -.0069(12)  -.0102(12)  .0089(13)
  C5A  .0432(12)  .0423(13)  .0578(14)  -.0032(11)  -.0083(11)  .0110(12)
  C6A  .0493(13)  .0447(13)  .0485(13)  -.0066(11)  -.0063(11)  .0061(12)
  C7A  .0626(16)  .0587(16)  .0596(16)  .0006(13)  -.0114(13)  -.0090(15)
  C8A  .083(2)  .082(2)  .0797(19)  .0047(19)  -.0042(18)  -.0315(16)
  C9A  .0607(17)  .083(2)  .098(2)  .0154(17)  .0033(16)  -.024(2)
  C10A  .0544(16)  .0669(18)  .0778(18)  -.0004(14)  -.0065(14)  -.0154(17)
  C12A  .0767(18)  .0705(19)  .0661(18)  -.0072(17)  -.0161(15)  -.0122(15)
  C11A  .0575(16)  .0748(18)  .0791(19)  -.0145(15)  -.0224(15)  -.0003(16)
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 N1C . 2.038(2) Y
  Ni N1C 3_656 2.038(2) Y
  Ni N1A . 2.0990(19) Y
  Ni N1A 3_656 2.0990(19) Y
  Ni N2A . 2.1056(19) Y
  Ni N2A 3_656 2.1056(19) Y
  S1C C1C . 1.618(3) Y
  C1C N1C . 1.153(3) Y
  N1A C1A . 1.345(3) N
  N1A C5A . 1.352(3) N
  N2A C10A . 1.323(3) N
  N2A C6A . 1.370(3) N
  C1A C2A . 1.382(4) N
  C2A C3A . 1.351(4) N
  C3A C4A . 1.404(4) N
  C4A C11A . 1.419(4) N
  C4A C5A . 1.422(3) N
  C5A C6A . 1.424(3) N
  C6A C7A . 1.402(3) N
  C7A C8A . 1.402(4) N
  C7A C12A . 1.414(3) N
  C8A C9A . 1.372(3) N
  C9A C10A . 1.393(4) N
  C12A C11A . 1.339(4) N