#------------------------------------------------------------------------------
#$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008857.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_2008857
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1203
_journal_page_last  1205
_publ_section_title
;
Zinc mercury thiocyanate (ZMTC)
;
loop_
_publ_author_name
  'Xu, Dong'
  'Yu, Wen-Tao'
  'Wang, Xin-Qiang'
  'Yuan, Duo-Rong'
  'Lu, Meng-Kai'
  'Yang, Ping'
  'Guo, Shi-Yi'
  'Meng, Fan-Qing'
  'Jiang, Min-Hua'
_chemical_formula_moiety  'C4 Hg N4 S4 Zn'
_chemical_formula_sum  'C4 Hg N4 S4 Zn'
_chemical_formula_iupac  'Zn Hg (S1 C1 N1)4'
_chemical_formula_weight  498.28
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I -4'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'y, -x, -z'
  '-y, x, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  'y+1/2, -x+1/2, -z+1/2'
  '-y+1/2, x+1/2, -z+1/2'
_cell_length_a  11.0912(4)
_cell_length_b  11.0912(4)
_cell_length_c  4.4414(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  546.36(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.029
_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
  Hg1 0 0 0 0.0329(2) Uani d S 1 . . Hg
  Zn1 -0.5 0 0.25 0.0322(3) Uani d S 1 . . Zn
  C1 -0.2730(6) -0.0789(6) -0.1170(16) 0.0262(11) Uani d . 1 . . C
  N1 -0.3609(5) -0.0490(6) 0.012(4) 0.0389(13) Uani d . 1 . . N
  S1 -0.15323(17) -0.12430(19) -0.3005(5) 0.0362(4) Uani d . 1 . . S
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
  Hg1 0.0255(2) 0.0255(2) 0.0476(3) 0.000 0.000 0.000
  Zn1 0.0253(4) 0.0253(4) 0.0459(9) 0.000 0.000 0.000
  C1 0.021(2) 0.027(3) 0.031(3) -0.002(2) -0.005(2) 0.006(2)
  N1 0.029(2) 0.037(3) 0.050(3) 0.0001(19) -0.010(4) -0.005(5)
  S1 0.0267(7) 0.0375(9) 0.0442(10) -0.0018(6) 0.0011(7) -0.0086(7)
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
  Hg1 S1 . 2.5631(19) y
  Hg1 S1 4 2.5631(19) ?
  Hg1 S1 2 2.5631(19) ?
  Hg1 S1 3 2.5631(19) ?
  Zn1 N1 8_455 1.947(11) ?
  Zn1 N1 2_455 1.947(11) ?
  Zn1 N1 . 1.947(11) y
  Zn1 N1 7_445 1.947(11) ?
  C1 N1 . 1.180(12) y
  C1 S1 . 1.637(7) y