#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011134.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_2011134
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  801
_journal_page_last  803
_publ_section_title
;
Diiodobis(1-methyl-1,3-imidazolium-2-thiolato-S)mercury(II)
;
loop_
_publ_author_name
  "Pavlovi\'c, Gordana"
  "Popovi\'c, Zora"
  'Soldin, \<Zeljka'
  "Matkovi\'c-\<Calogovi\'c, Dubravka"
_chemical_formula_moiety  'C8 H12 Hg I2 N4 S2'
_chemical_formula_sum  'C8 H12 Hg I2 N4 S2'
_chemical_formula_iupac  '[Hg I2 (C4 H6 N2)2]'
_chemical_formula_weight  682.73
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
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  11.543(2)
_cell_length_b  13.996(5)
_cell_length_c  9.9180(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1602.3(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.830
_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  -.05011(3)  .26093(3)  .85625(7)  .04622(11) Uani d . 1 . . Hg
  I1  -.15470(5)  .16607(5)  .64205(6)  .04358(15) Uani d . 1 . . I
  I2  .16215(5)  .34169(5)  .78087(6)  .04754(17) Uani d . 1 . . I
  S1  -.16820(19)  .3940(2)  .9583(3)  .0466(6) Uani d . 1 . . S
  N11  -.4003(6)  .4140(6)  .9777(7)  .0375(15) Uani d . 1 . . N
  N12  -.3524(6)  .3223(6)  .8150(8)  .0437(19) Uani d . 1 . . N
  H12N  -.3123  .2905  .7573  .052 Uiso calc R 1 . . H
  C11  -.3090(7)  .3749(6)  .9167(9)  .0345(16) Uani d . 1 . . C
  C12  -.5028(8)  .3865(8)  .9161(11)  .047(2) Uani d . 1 . . C
  H12  -.5774  .4058  .9391  .057 Uiso calc R 1 . . H
  C13  -.4734(9)  .3277(9)  .8185(11)  .052(3) Uani d . 1 . . C
  H13  -.5241  .2954  .7617  .063 Uiso calc R 1 . . H
  C14  -.3928(9)  .4802(8) 1.0916(10)  .048(2) Uani d . 1 . . C
  H14A  -.3328  .4596 1.1520  .072 Uiso calc R 1 . . H
  H14B  -.4655  .4814 1.1385  .072 Uiso calc R 1 . . H
  H14C  -.3751  .5432 1.0590  .072 Uiso calc R 1 . . H
  S2  .0049(2)  .14267(19) 1.0447(3)  .0444(5) Uani d . 1 . . S
  N21  .1810(6)  .0621(6)  .8988(8)  .0406(17) Uani d . 1 . . N
  N22  .2403(7)  .1622(6) 1.0452(9)  .049(2) Uani d . 1 . . N
  H22N  .2414  .2040 1.1088  .058 Uiso calc R 1 . . H
  C21  .1458(7)  .1213(7)  .9962(9)  .0358(16) Uani d . 1 . . C
  C22  .2987(8)  .0658(9)  .8913(11)  .055(3) Uani d . 1 . . C
  H22  .3442  .0297  .8331  .066 Uiso calc R 1 . . H
  C23  .3377(9)  .1276(10)  .9784(16)  .068(4) Uani d . 1 . . C
  H23  .4144  .1450  .9929  .081 Uiso calc R 1 . . H
  C24  .1079(8)  .0009(10)  .8170(13)  .061(3) Uani d . 1 . . C
  H24A  .0287  .0210  .8253  .091 Uiso calc R 1 . . H
  H24B  .1151  -.0640  .8472  .091 Uiso calc R 1 . . H
  H24C  .1314  .0052  .7243  .091 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  .03560(16)  .0487(2)  .0544(2)  .00502(13)  .00110(18)  .0010(2)
  I1  .0407(3)  .0457(3)  .0444(3)  .0018(2)  .0026(2)  -.0027(3)
  I2  .0361(3)  .0533(4)  .0533(4)  -.0048(2)  .0075(3)  -.0049(3)
  S1  .0317(10)  .0465(14)  .0615(15)  -.0013(9)  .0007(9)  -.0093(11)
  N11  .040(4)  .041(4)  .032(3)  .005(3)  .008(3)  .000(3)
  N12  .043(4)  .048(5)  .040(4)  .006(3)  .003(3)  -.021(3)
  C11  .036(4)  .031(4)  .036(4)  .009(3)  -.002(3)  .001(3)
  C12  .033(4)  .049(5)  .059(5)  .020(4)  .000(4)  -.001(5)
  C13  .037(4)  .071(8)  .049(6)  .000(4)  -.007(4)  -.013(5)
  C14  .052(5)  .052(6)  .040(5)  .006(4)  .008(4)  -.005(4)
  S2  .0427(11)  .0500(13)  .0406(11)  .0046(10)  .0088(10)  .0046(10)
  N21  .026(3)  .046(4)  .050(4)  .005(3)  -.003(3)  -.008(3)
  N22  .040(4)  .056(5)  .050(5)  .006(4)  -.009(4)  -.011(4)
  C21  .035(4)  .037(4)  .035(4)  .005(3)  -.002(3)  -.003(3)
  C22  .026(4)  .078(8)  .061(7)  .009(4)  -.012(4)  -.016(5)
  C23  .040(5)  .064(8)  .098(11)  .008(5)  -.016(6)  -.020(8)
  C24  .041(5)  .070(7)  .071(7)  .002(5)  .007(5)  -.028(6)
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 . 2.520(3) yes
  Hg S2 . 2.576(3) yes
  Hg I1 . 2.7809(9) yes
  Hg I2 . 2.7999(8) yes
  S1 C11 . 1.698(9) yes
  N11 C11 . 1.333(11) yes
  N11 C12 . 1.387(13) yes
  N11 C14 . 1.463(12) no
  N12 C11 . 1.345(12) yes
  N12 C13 . 1.399(12) no
  C12 C13 . 1.316(15) no
  S2 C21 . 1.721(9) yes
  N21 C21 . 1.335(12) yes
  N21 C22 . 1.361(10) yes
  N21 C24 . 1.452(13) no
  N22 C21 . 1.325(12) yes
  N22 C23 . 1.391(15) no
  C22 C23 . 1.302(17) no
  N12 H12N .  .86 no
  C12 H12 .  .93 no
  C13 H13 .  .93 no
  C14 H14A .  .96 no
  C14 H14B .  .96 no
  C14 H14C .  .96 no
  N22 H22N .  .86 no
  C22 H22 .  .93 no
  C23 H23 .  .93 no
  C24 H24A .  .96 no
  C24 H24B .  .96 no
  C24 H24C .  .96 no
_cod_database_code 2011134