#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013790.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_2013790
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m44
_journal_page_last  m46
_publ_section_title
;
A new complex of HgBr~2~ and pyrimidine-2-thione,
(pyrimidine-2-thionato-\kS)(pyrimidinium-2-thionato-\kS)mercury(II)
tetrabromomercury(II)
;
_space_group_IT_number           70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_[local]_cod_cif_authors_sg_H-M  'F d d d'
loop_
_publ_author_name
  "Matkovi\'c-\<Calogovi\'c, Dubravka"
  "Mrvo\<s-Sermek, Draginja"
  "Popovi\'c, Zora"
  "Soldin, \<Zeljka"
_chemical_formula_moiety  '2C8 H7 Hg N4 S2 + , Br4 Hg 2-'
_chemical_formula_sum  'C16 H14 Br4 Hg3 N8 S4'
_chemical_formula_iupac  '[Hg (C4 H4 N2 S) (C4 H3 N2 S)]2 [Hg Br4]'
_chemical_formula_weight  1368.00
_symmetry_cell_setting  Orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y+1/4, -z+1/4'
  '-x+1/4, y, -z+1/4'
  '-x+1/4, -y+1/4, z'
  'x, y+1/2, z+1/2'
  'x, -y+3/4, -z+3/4'
  '-x+1/4, y+1/2, -z+3/4'
  '-x+1/4, -y+3/4, z+1/2'
  'x+1/2, y, z+1/2'
  'x+1/2, -y+1/4, -z+3/4'
  '-x+3/4, y, -z+3/4'
  '-x+3/4, -y+1/4, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+3/4, -z+1/4'
  '-x+3/4, y+1/2, -z+1/4'
  '-x+3/4, -y+3/4, z'
  '-x, -y, -z'
  '-x, y-1/4, z-1/4'
  'x-1/4, -y, z-1/4'
  'x-1/4, y-1/4, -z'
  '-x, -y+1/2, -z+1/2'
  '-x, y+1/4, z+1/4'
  'x-1/4, -y+1/2, z+1/4'
  'x-1/4, y+1/4, -z+1/2'
  '-x+1/2, -y, -z+1/2'
  '-x+1/2, y-1/4, z+1/4'
  'x+1/4, -y, z+1/4'
  'x+1/4, y-1/4, -z+1/2'
  '-x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/4, z-1/4'
  'x+1/4, -y+1/2, z-1/4'
  'x+1/4, y+1/4, -z'
_cell_length_a  9.0573(7)
_cell_length_b  17.1999(13)
_cell_length_c  37.754(9)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  5881.5(15)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.090
_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
  Hg2 0.1250 0.1250 0.1250 0.0451(2) Uani d S 1 . . Hg
  Hg1 0.1250 0.1250 0.011593(15) 0.0579(2) Uani d S 1 . . Hg
  Br -0.03274(11) 0.03698(6) 0.08365(3) 0.0518(3) Uani d . 1 . . Br
  S 0.2248(3) -0.00143(18) 0.00846(7) 0.0574(7) Uani d . 1 . . S
  C1 0.3261(10) 0.0145(5) -0.0290(3) 0.044(2) Uani d . 1 . . C
  N1 0.3286(10) 0.0854(4) -0.0433(3) 0.053(2) Uani d . 1 . . N
  C2 0.4080(13) 0.0962(7) -0.0729(3) 0.058(3) Uani d . 1 . . C
  H2 0.4080 0.1448 -0.0837 0.070 Uiso calc R 1 . . H
  C3 0.4887(13) 0.0373(7) -0.0876(3) 0.060(3) Uani d . 1 . . C
  H3 0.5481 0.0460 -0.1073 0.072 Uiso calc R 1 . . H
  C4 0.4800(11) -0.0346(7) -0.0725(3) 0.060(3) Uani d . 1 . . C
  H4 0.5313 -0.0760 -0.0826 0.072 Uiso calc R 1 . . H
  N2 0.3973(10) -0.0465(5) -0.0431(3) 0.057(2) Uani d . 1 . . N
  H 0.3907 -0.0918 -0.0337 0.069 Uiso calc PR 0.50 . . 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
  Hg2 0.0524(4) 0.0478(4) 0.0352(4) 0.000 0.000 0.000
  Hg1 0.0678(4) 0.0663(4) 0.0395(3) 0.0121(3) 0.000 0.000
  Br 0.0573(5) 0.0529(5) 0.0453(5) -0.0035(4) -0.0063(5) -0.0130(5)
  S 0.0671(16) 0.0573(15) 0.0479(14) 0.0008(13) -0.0031(13) 0.0152(12)
  C1 0.045(5) 0.040(4) 0.047(5) -0.006(4) -0.005(4) -0.004(4)
  N1 0.069(5) 0.032(4) 0.058(5) -0.003(3) 0.006(4) -0.004(4)
  C2 0.077(7) 0.044(5) 0.053(6) -0.013(5) 0.012(6) -0.007(5)
  C3 0.062(6) 0.068(7) 0.050(6) 0.003(5) 0.011(5) -0.014(6)
  C4 0.046(5) 0.059(6) 0.075(8) 0.010(5) -0.002(5) -0.027(6)
  N2 0.065(5) 0.038(4) 0.068(6) 0.008(4) -0.012(5) -0.008(4)
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 S . 2.358(3) y
  Hg1 S 4 2.358(3) ?
  Hg2 Br . 2.6020(10) y
  Hg2 Br 2 2.6020(10) ?
  Hg2 Br 3 2.6020(10) ?
  Hg2 Br 4 2.6020(10) ?
  S C1 . 1.710(10) y
  C1 N1 . 1.333(12) ?
  C1 N2 . 1.340(13) ?
  N1 C2 . 1.343(14) ?
  C2 C3 . 1.366(16) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.363(17) ?
  C3 H3 . 0.9300 ?
  C4 N2 . 1.356(16) ?
  C4 H4 . 0.9300 ?
  N2 H . 0.8600 ?