#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012617.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_2012617
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m252
_journal_page_last  m255
_publ_section_title
;
Two thiourea-containing gold(I) complexes
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Piro, Oscar E.'
  'Castellano, Eduardo E.'
  'Piatti, Roberto C. V.'
  "Bolz\'an, Agust\'in E."
  'Arvia, Alejandro J.'
_chemical_formula_moiety  'C2 H8 Au Cl N4 S2'
_chemical_formula_sum  'C2 H8 Au Cl N4 S2'
_chemical_formula_iupac  '[Au (C H4 N2 S)2] Cl'
_chemical_formula_weight  384.66
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  8.3991(10)
_cell_length_b  15.510(3)
_cell_length_c  7.1584(10)
_cell_angle_alpha  90
_cell_angle_beta  104.261(10)
_cell_angle_gamma  90
_cell_volume  903.8(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.827
_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
  Au 0.0000 0.0000 0.0000 0.0543(2) Uani d S 1 . . Au
  Cl 0.0000 0.37248(16) 0.2500 0.0735(9) Uani d S 1 . . Cl
  S 0.1061(3) 0.13572(11) 0.0170(3) 0.0638(6) Uani d . 1 . . S
  N1 0.3262(7) 0.0707(4) 0.3182(11) 0.0609(16) Uani d . 1 . . N
  H1A 0.4006 0.0756 0.4243 0.073 Uiso calc R 1 . . H
  H1B 0.3001 0.0206 0.2687 0.073 Uiso calc R 1 . . H
  N2 0.2936(8) 0.2144(4) 0.3085(10) 0.0631(17) Uani d . 1 . . N
  H2A 0.3682 0.2185 0.4147 0.076 Uiso calc R 1 . . H
  H2B 0.2463 0.2601 0.2532 0.076 Uiso calc R 1 . . H
  C 0.2527(8) 0.1395(4) 0.2319(10) 0.0448(13) Uani d . 1 . . C
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
  Au 0.0697(3) 0.0387(2) 0.0549(3) 0.00474(17) 0.01620(18) -0.00512(16)
  Cl 0.0636(17) 0.0399(12) 0.100(2) 0.000 -0.0126(15) 0.000
  S 0.0960(16) 0.0407(9) 0.0518(9) -0.0002(9) 0.0131(9) 0.0061(8)
  N1 0.054(3) 0.047(3) 0.080(5) 0.015(3) 0.013(3) 0.009(3)
  N2 0.062(4) 0.040(3) 0.079(4) -0.002(3) 0.002(3) 0.008(3)
  C 0.042(3) 0.038(3) 0.059(4) 0.001(2) 0.021(3) 0.007(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
  Au S . 2.278(2) ?
  S C . 1.718(7) ?
  N1 C . 1.309(8) ?
  N1 H1A . 0.8600 ?
  N1 H1B . 0.8600 ?
  N2 C . 1.294(8) ?
  N2 H2A . 0.8600 ?
  N2 H2B . 0.8600 ?
_cod_database_code 2012617