data_2010545
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  61
_journal_page_last  63
_publ_section_title
;
A 1:2 complex of mercury(II) chloride with 1,3-imidazole-2-thione
;
loop_
_publ_author_name
  "Pavlovi\'c, Gordana"
  "Popovi\'c, Zora"
  'Soldin, \<Zeljka'
  "Matkovi\'c-\<Calogovi\'c, Dubravka"
_chemical_formula_sum  'C6 H8 Cl2 Hg N4 S2'
_chemical_formula_iupac  '[Hg Cl2 (C3 H4 N2 S)2]'
_chemical_formula_weight  471.77
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P c a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y, z'
  '-x+1/2, y, z+1/2'
_cell_length_a  7.5296(11)
_cell_length_b  13.7209(19)
_cell_length_c  11.7587(16)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1214.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.579
_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
  Hg  .26266(4)  .277323(18)  -.31937(7)  .03887(10) Uani d . 1 . . Hg
  Cl1  .3805(3)  .28374(15)  -.10969(19)  .0384(5) Uani d . 1 . . Cl
  Cl2  .5592(3)  .21051(15)  -.41497(19)  .0369(5) Uani d . 1 . . Cl
  S1  .2352(3)  .44395(15)  -.39103(19)  .0365(5) Uani d . 1 . . S
  C11  .2971(10)  .5213(5)  -.2842(7)  .031(2) Uani d . 1 . . C
  N11  .3781(10)  .5020(5)  -.1843(6)  .0335(16) Uani d . 1 . . N
  H11  .4059  .4448  -.1602  .040 Uiso calc R 1 . . H
  C12  .4092(13)  .5859(7)  -.1279(8)  .043(2) Uani d . 1 . . C
  H12  .4638  .5916  -.0572  .051 Uiso calc R 1 . . H
  C13  .3478(12)  .6592(6)  -.1911(8)  .042(2) Uani d . 1 . . C
  H13  .3519  .7252  -.1733  .051 Uiso calc R 1 . . H
  N12  .2777(8)  .6182(5)  -.2872(6)  .0380(19) Uani d . 1 . . N
  H12N  .2284  .6501  -.3417  .046 Uiso calc R 1 . . H
  S2  .0653(3)  .13537(16)  -.3401(2)  .0430(6) Uani d . 1 . . S
  C21  .1217(10)  .0596(5)  -.2297(8)  .0311(19) Uani d . 1 . . C
  N21  .1117(9)  -.0374(5)  -.2318(7)  .0355(18) Uani d . 1 . . N
  H21  .0810  -.0709  -.2904  .043 Uiso calc R 1 . . H
  C22  .1565(14)  -.0770(7)  -.1287(10)  .050(3) Uani d . 1 . . C
  H22  .1600  -.1428  -.1099  .060 Uiso calc R 1 . . H
  C23  .1943(12)  -.0017(7)  -.0606(11)  .052(3) Uani d . 1 . . C
  H23  .2296  -.0053  .0150  .062 Uiso calc R 1 . . H
  N22  .1715(11)  .0820(6)  -.1231(6)  .0430(19) Uani d . 1 . . N
  H22N  .1869  .1402  -.0977  .052 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
  Hg  .05281(17)  .02776(11)  .03603(15)  -.00145(15)  -.0001(3)  -.0009(3)
  Cl1  .0574(12)  .0268(8)  .0309(10)  -.0012(10)  -.0050(11)  .0000(10)
  Cl2  .0451(10)  .0316(11)  .0339(12)  .0029(9)  .0006(10)  -.0017(10)
  S1  .0508(12)  .0309(9)  .0279(10)  .0018(10)  -.0043(12)  .0027(9)
  C11  .035(4)  .024(3)  .035(5)  .002(3)  .007(3)  .003(3)
  N11  .045(4)  .025(3)  .030(4)  -.003(3)  -.002(4)  .003(4)
  C12  .064(6)  .042(5)  .022(5)  -.014(5)  .006(5)  -.007(4)
  C13  .050(5)  .028(4)  .049(6)  -.007(4)  .010(5)  .002(5)
  N12  .045(4)  .029(3)  .040(5)  .000(3)  -.004(4)  .005(3)
  S2  .0544(11)  .0351(9)  .0395(17)  -.0067(9)  -.0099(12)  -.0038(11)
  C21  .033(4)  .022(4)  .038(5)  -.002(3)  -.005(4)  -.007(4)
  N21  .046(4)  .027(3)  .033(4)  -.007(3)  .002(4)  -.019(3)
  C22  .064(6)  .030(5)  .056(7)  .001(5)  .003(6)  .004(5)
  C23  .067(7)  .042(4)  .047(6)  -.006(4)  -.003(8)  .027(7)
  N22  .075(5)  .030(4)  .024(4)  -.014(4)  -.004(4)  -.004(3)
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
  Hg S1 . 2.445(2) yes
  Hg S2 . 2.462(2) yes
  Hg Cl1 . 2.622(2) yes
  Hg Cl2 . 2.663(2) yes
  S1 C11 . 1.709(8) yes
  C11 N12 . 1.339(9) no
  C11 N11 . 1.350(10) no
  N11 C12 . 1.348(11) no
  C12 C13 . 1.333(12) no
  C13 N12 . 1.369(11) no
  S2 C21 . 1.717(9) yes
  C21 N21 . 1.333(9) no
  C21 N22 . 1.344(11) no
  N21 C22 . 1.370(13) no
  C22 C23 . 1.337(14) no
  C23 N22 . 1.373(11) no