#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011072.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_2011072
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  798
_journal_page_last  800
_publ_section_title
;
1,2-Dicyano-1,2-bis(imidazolidine-2-thione)digold(I) and
2,2-dicyano-1,1-bis(dimethylthiourea)digold(I)
;
loop_
_publ_author_name
  'Stocker, Fred B.'
  'Britton, Doyle'
_chemical_formula_moiety  'C8 H12 Au2 N6 S2'
_chemical_formula_sum  'C8 H12 Au2 N6 S2'
_chemical_formula_iupac  '[Au2 (C1 N1)2 (C3 H6 N2 S1)2]'
_chemical_formula_weight  650.28
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.4654(15)
_cell_length_b  9.233(2)
_cell_length_c  11.895(2)
_cell_angle_alpha  103.73(3)
_cell_angle_beta  90.73(3)
_cell_angle_gamma  112.98(3)
_cell_volume  728.1(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  174(2)
_exptl_crystal_density_diffrn  2.966
_diffrn_ambient_temperature  174(2)
_refine_ls_R_factor_obs  .036
_refine_ls_wR_factor_obs  .089
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Au1  .67083(5)  -.04212(4)  .08277(3)  .04509(15) Uani d . 1 . Au
  C1  .4754(14)  -.2554(12)  .0901(8)  .046(2) Uani d . 1 . C
  N1  .3700(13)  -.3747(11)  .1014(8)  .064(2) Uani d . 1 . N
  Au2  .61049(5)  .13230(4)  .32865(3)  .04403(15) Uani d . 1 . Au
  C2  .6772(16)  -.0092(13)  .4061(8)  .056(3) Uani d . 1 . C
  N2  .7093(16)  -.0937(13)  .4505(9)  .075(3) Uani d . 1 . N
  S1  .9199(4)  .2049(3)  .0905(2)  .0599(7) Uani d . 1 . S
  C11  .9555(12)  .2090(10)  -.0501(7)  .043(2) Uani d . 1 . C
  N11  .8629(11)  .0908(9)  -.1444(6)  .051(2) Uani d . 1 . N
  H11  .7729(11)  -.0015(9)  -.1428(6)  .061 Uiso calc R 1 . H
  N12 1.0886(11)  .3334(9)  -.0788(7)  .055(2) Uani d . 1 . N
  H12 1.1635(11)  .4224(9)  -.0291(7)  .066 Uiso calc R 1 . H
  C12  .9290(17)  .1331(15)  -.2521(10)  .074(3) Uani d . 1 . C
  H12A  .8251(17)  .1368(15)  -.2996(10)  .088 Uiso calc R 1 . H
  H12B  .9776(17)  .0569(15)  -.2974(10)  .088 Uiso calc R 1 . H
  C13 1.0950(14)  .3039(13)  -.2039(9)  .059(3) Uani d . 1 . C
  H13A 1.2207(14)  .3046(13)  -.2243(9)  .071 Uiso calc R 1 . H
  H13B 1.0706(14)  .3849(13)  -.2331(9)  .071 Uiso calc R 1 . H
  S2  .5347(4)  .2982(3)  .2382(2)  .0498(5) Uani d . 1 . S
  C21  .3810(13)  .3629(10)  .3220(7)  .043(2) Uani d . 1 . C
  N21  .3233(12)  .4730(10)  .3005(7)  .057(2) Uani d . 1 . N
  H21  .3626(12)  .5212(10)  .2463(7)  .068 Uiso calc R 1 . H
  N22  .3032(12)  .3159(10)  .4129(7)  .056(2) Uani d . 1 . N
  H22  .3249(12)  .2464(10)  .4417(7)  .067 Uiso calc R 1 . H
  C22  .1887(16)  .5032(13)  .3770(9)  .059(3) Uani d . 1 . C
  H22A  .0618(16)  .4718(13)  .3345(9)  .070 Uiso calc R 1 . H
  H22B  .2379(16)  .6172(13)  .4197(9)  .070 Uiso calc R 1 . H
  C23  .1770(14)  .3954(12)  .4581(10)  .057(3) Uani d . 1 . C
  H23A  .2241(14)  .4601(12)  .5380(10)  .069 Uiso calc R 1 . H
  H23B  .0438(14)  .3165(12)  .4548(10)  .069 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
  Au1  .0468(2)  .0410(2)  .0439(2)  .0139(2)  .0090(2)  .0113(2)
  C1  .056(5)  .042(5)  .041(5)  .019(5)  .011(4)  .015(4)
  N1  .069(6)  .057(5)  .061(5)  .022(5)  .003(4)  .017(4)
  Au2  .0454(2)  .0434(2)  .0417(2)  .0173(2)  .0073(2)  .0094(2)
  C2  .077(7)  .064(6)  .045(5)  .041(6)  .028(5)  .024(5)
  N2  .096(7)  .087(7)  .069(6)  .054(6)  .025(5)  .035(6)
  S1  .0582(15)  .0517(14)  .0472(13)  .0030(12)  .0058(11)  .0053(11)
  C11  .038(4)  .040(5)  .045(5)  .016(4)  -.003(4)  .001(4)
  N11  .052(4)  .045(4)  .046(4)  .014(4)  .008(4)  .007(4)
  N12  .049(4)  .042(4)  .060(5)  .004(4)  .007(4)  .013(4)
  C12  .067(7)  .075(8)  .052(6)  .000(6)  .016(5)  .018(6)
  C13  .050(6)  .067(7)  .058(6)  .013(5)  .009(5)  .031(5)
  S2  .0591(14)  .0475(13)  .0454(13)  .0221(11)  .0150(10)  .0153(10)
  C21  .047(5)  .033(4)  .042(5)  .009(4)  .001(4)  .009(4)
  N21  .064(5)  .057(5)  .060(5)  .033(4)  .011(4)  .022(4)
  N22  .072(6)  .054(5)  .055(5)  .034(4)  .016(4)  .022(4)
  C22  .072(7)  .057(6)  .053(6)  .037(6)  .005(5)  .007(5)
  C23  .045(5)  .053(6)  .071(7)  .020(5)  .011(5)  .010(5)
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 Au2 . 3.1167(10) y
  Au1 S1 . 2.292(3) y
  Au2 S2 . 2.295(3) y
  Au1 C1 . 1.964(10) y
  Au2 C2 . 1.968(10) y
  C1 N1 . 1.117(12) ?
  C2 N2 . 1.133(13) ?
  S1 C11 . 1.703(9) ?
  C11 N12 . 1.314(11) ?
  C11 N11 . 1.318(11) ?
  N11 C12 . 1.463(13) ?
  N11 H11 .  .86 ?
  N12 C13 . 1.452(13) ?
  N12 H12 .  .86 ?
  C12 C13 . 1.542(14) ?
  C12 H12A .  .97 ?
  C12 H12B .  .97 ?
  C13 H13A .  .97 ?
  C13 H13B .  .97 ?
  S2 C21 . 1.717(9) ?
  C21 N22 . 1.318(11) ?
  C21 N21 . 1.322(11) ?
  N21 C22 . 1.427(12) ?
  N21 H21 .  .86 ?
  N22 C23 . 1.442(12) ?
  N22 H22 .  .86 ?
  C22 C23 . 1.523(15) ?
  C22 H22A .  .97 ?
  C22 H22B .  .97 ?
  C23 H23A .  .97 ?
  C23 H23B .  .97 ?
_cod_database_code 2011072