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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011895.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_2011895
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  409
_journal_page_last  411
_publ_section_title
;
Diiodo-(3,4,5,6-tetrahydropyrimidinium-2-thiolato-S)mercury(II)
;
loop_
_publ_author_name
  "Matkovi\'c-\<Calogovi\'c, Dubravka"
  "Popovi\'c, Zora"
  "Pavlovi\'c, Gordana"
  'Soldin, \<Zeljka'
  'Giester, Gerald'
_chemical_formula_moiety  'C4 H8 Hg I2 N2 S'
_chemical_formula_sum  'C4 H8 Hg I2 N2 S'
_chemical_formula_iupac  '[Hg(C4 H8 N2 S)I2 ]'
_chemical_formula_weight  570.57
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  12.826(2)
_cell_length_b  7.3920(10)
_cell_length_c  11.447(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1085.3(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  3.492
_diffrn_ambient_temperature  200
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  .09785(2)  .2235(4)  .06137(3)  .0556(5) Uani d P  .50 . . Hg
  I1  .13565(4)  .2500  .29164(4)  .04968(15) Uani d S 1 . . I
  I2  -.09545(3)  .2500  -.03145(4)  .04647(14) Uani d S 1 . . I
  S  .25088(12)  .2500  -.06643(14)  .0439(3) Uani d S 1 . . S
  C1  .1848(4)  .2500  -.1991(5)  .0348(11) Uani d S 1 . . C
  N  .1606(3)  .0979(5)  -.2489(3)  .0542(10) Uani d . 1 . . N
  H  .1769  -.0010  -.2137  .065 Uiso calc R 1 . . H
  C2  .1068(4)  .0850(9)  -.3627(5)  .0671(15) Uani d . 1 . . C
  H2A  .0634  -.0223  -.3649  .080 Uiso calc R 1 . . H
  H2B  .1575  .0769  -.4254  .080 Uiso calc R 1 . . H
  C3  .0415(5)  .2500  -.3776(6)  .070(2) Uani d S 1 . . C
  H3A  .0102  .2500  -.4547  .084 Uiso calc SR 1 . . H
  H3B  -.0142  .2500  -.3202  .084 Uiso calc SR 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  .04130(18)  .0915(15)  .03403(17)  -.0034(3)  -.00217(10)  -.0013(2)
  I1  .0572(3)  .0607(3)  .0311(2)  .000  .00020(17)  .000
  I2  .0346(2)  .0473(2)  .0575(3)  .000  -.00502(16)  .000
  S  .0327(7)  .0602(9)  .0387(7)  .000  -.0036(6)  .000
  C1  .028(2)  .039(3)  .037(3)  .000  .006(2)  .000
  N  .073(3)  .0420(19)  .048(2)  -.0043(19)  -.011(2)  -.0030(17)
  C2  .075(4)  .077(4)  .049(3)  -.026(3)  -.006(3)  -.011(3)
  C3  .033(3)  .140(8)  .036(3)  .000  .000(3)  .000
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 Hg 7_565  .391(5) ?
  Hg S . 2.456(2) yes
  Hg I1 . 2.6872(7) yes
  Hg I2 . 2.7044(6) yes
  I1 Hg 7_565 2.6872(7) ?
  I2 Hg 7_565 2.7044(6) ?
  S C1 . 1.740(6) yes
  S Hg 7_565 2.456(2) ?
  C1 N . 1.298(5) yes
  C1 N 7_565 1.298(5) ?
  N C2 . 1.477(7) yes
  C2 C3 . 1.490(7) yes
  C3 C2 7_565 1.490(7) ?
_cod_database_code 2011895