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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008998.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_2008998
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1625
_journal_page_last  1627
_publ_section_title
;
Bis(imidazolidine-2-thione)gold(I) diiodoaurate(I)
;
loop_
_publ_author_name
  'Friedrichs, Steffi'
  'Jones, Peter G.'
_chemical_formula_moiety  'C6 H12 Au N4 S2 +, Au I2 -'
_chemical_formula_sum  'C6 H12 Au2 I2 N4 S2'
_chemical_formula_iupac  '[Au (C3 H6 N2 S)2] + [Au I2] -'
_chemical_formula_weight  852.05
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  6.5401(12)
_cell_length_b  14.0889(18)
_cell_length_c  8.1843(12)
_cell_angle_alpha  90.00
_cell_angle_beta  99.753(12)
_cell_angle_gamma  90.00
_cell_volume  743.2(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  3.807
_diffrn_ambient_temperature  173(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
  Au1 0 1/2 1/2  .02106(13) Uani d S 1 . . Au
  S1 -0.1380(4) 0.61139(13) 0.3035(3)  .0203(4) Uani d . 1 . . S
  C11 0.0191(13) 0.6174(5) 0.1586(10)  .0195(17) Uani d U 1 . . C
  N11 -0.0072(12) 0.6813(5) 0.0372(9)  .0266(17) Uani d DU 1 . . N
  H11 -0.114(10) 0.721(4) 0.024(9)  .007(19) Uiso d D 1 . . H
  C12 0.1373(12) 0.6658(6) -0.0807(9)  .0235(17) Uani d U 1 . . C
  H12A 0.2122 0.7248 -0.0993  .028 Uiso calc R 1 . . H
  H12B 0.0636 0.6417 -0.1884  .028 Uiso calc R 1 . . H
  C13 0.2829(12) 0.5919(6) 0.0079(11)  .0228(18) Uani d U 1 . . C
  H13A 0.3026 0.5387 -0.0669  .027 Uiso calc R 1 . . H
  H13B 0.4197 0.6198 0.0531  .027 Uiso calc R 1 . . H
  N12 0.1742(11) 0.5606(5) 0.1414(9)  .0250(16) Uani d DU 1 . . N
  H12 0.219(12) 0.524(5) 0.227(8)  .02(2) Uiso d D 1 . . H
  Au2 1/2 1/2 1/2  .02429(13) Uani d S 1 . . Au
  I 0.44663(9) 0.34110(4) 0.34810(7)  .02635(14) Uani d . 1 . . I
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
  Au1  .0305(3)  .0199(2)  .0137(2)  -.0019(2)  .0063(2)  .00188(19)
  S1  .0275(11)  .0180(9)  .0159(10)  .0028(9)  .0048(9)  .0033(8)
  C11  .026(5)  .019(3)  .015(4)  -.012(3)  .007(4)  -.008(3)
  N11  .029(4)  .029(4)  .024(4)  .006(3)  .009(3)  .012(3)
  C12  .026(4)  .031(4)  .014(4)  .000(4)  .003(3)  .000(4)
  C13  .019(4)  .021(4)  .030(5)  -.004(3)  .011(4)  -.004(3)
  N12  .026(4)  .031(4)  .020(4)  .009(3)  .007(3)  .009(3)
  Au2  .0254(3)  .0271(3)  .0194(3)  -.0036(2)  .0008(2)  .0023(2)
  I  .0265(3)  .0267(2)  .0268(3)  -.0012(3)  .0072(2)  -.0008(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
  Au1 S1 . 2.318(2) y
  Au1 S1 3_566 2.318(2) ?
  Au1 Au2 1_455 3.2701(6) ?
  Au1 Au2 . 3.2701(6) y
  S1 C11 . 1.698(8) y
  C11 N12 . 1.318(10) ?
  C11 N11 . 1.330(10) ?
  N11 C12 . 1.477(10) ?
  C12 C13 . 1.510(11) ?
  C13 N12 . 1.469(10) ?
  Au2 I . 2.5558(6) y
  Au2 I 3_666 2.5558(6) ?
  Au2 Au1 1_655 3.2701(6) ?