#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012618.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_2012618
_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
;
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  'C4 H16 Au2 N8 O4 S5'
_chemical_formula_sum  'C4 H16 Au2 N8 O4 S5'
_chemical_formula_iupac  '[Au (C H4 N2 S)2]2 S O4'
_chemical_formula_weight  794.48
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.05900(10)
_cell_length_b  11.4980(2)
_cell_length_c  20.0690(4)
_cell_angle_alpha  88.8130(9)
_cell_angle_beta  85.0540(11)
_cell_angle_gamma  88.2170(12)
_cell_volume  1851.52(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.850
_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
  Au1 1.01064(5) 0.14266(3) 0.06587(19) 0.03105(11) Uani d . 1 . . Au
  S11 0.8719(4) 0.3096(2) 0.03797(15) 0.0475(7) Uani d . 1 . . S
  C11 0.8783(12) 0.4073(8) 0.1017(5) 0.0309(19) Uani d . 1 . . C
  N11 0.9021(11) 0.3761(8) 0.1639(4) 0.0367(19) Uani d . 1 . . N
  H11A 0.9011 0.4280 0.1942 0.044 Uiso calc R 1 . . H
  H11B 0.9186 0.3039 0.1741 0.044 Uiso calc R 1 . . H
  N13 0.8528(11) 0.5193(7) 0.0863(5) 0.038(2) Uani d . 1 . . N
  H13A 0.8519 0.5708 0.1167 0.046 Uiso calc R 1 . . H
  H13B 0.8373 0.5400 0.0458 0.046 Uiso calc R 1 . . H
  S12 1.1659(3) -0.0234(2) 0.08211(15) 0.0384(6) Uani d . 1 . . S
  C12 1.0469(12) -0.1145(8) 0.1356(5) 0.0293(19) Uani d . 1 . . C
  N12 0.9208(10) -0.0776(7) 0.1746(5) 0.0336(18) Uani d . 1 . . N
  H12A 0.8669 -0.1255 0.2012 0.040 Uiso calc R 1 . . H
  H12B 0.8910 -0.0051 0.1739 0.040 Uiso calc R 1 . . H
  N14 1.0924(13) -0.2273(8) 0.1369(5) 0.047(2) Uani d . 1 . . N
  H14A 1.0381 -0.2748 0.1636 0.056 Uiso calc R 1 . . H
  H14B 1.1761 -0.2523 0.1111 0.056 Uiso calc R 1 . . H
  Au2 0.46309(5) 0.64309(3) 0.06301(19) 0.03105(11) Uani d . 1 . . Au
  S21 0.2982(3) 0.4851(2) 0.07996(14) 0.0372(6) Uani d . 1 . . S
  C21 0.3936(12) 0.3916(8) 0.1354(5) 0.0290(18) Uani d . 1 . . C
  N21 0.4980(10) 0.4269(7) 0.1747(4) 0.0326(17) Uani d . 1 . . N
  H21A 0.5407 0.3787 0.2024 0.039 Uiso calc R 1 . . H
  H21B 0.5254 0.4986 0.1735 0.039 Uiso calc R 1 . . H
  N23 0.3525(13) 0.2801(8) 0.1378(5) 0.045(2) Uani d . 1 . . N
  H23A 0.3958 0.2326 0.1656 0.054 Uiso calc R 1 . . H
  H23B 0.2826 0.2556 0.1116 0.054 Uiso calc R 1 . . H
  S22 0.6177(4) 0.8024(2) 0.03516(15) 0.0456(7) Uani d . 1 . . S
  C22 0.5805(12) 0.9040(8) 0.0993(5) 0.0300(19) Uani d . 1 . . C
  N22 0.5300(11) 0.8727(7) 0.1595(4) 0.0342(18) Uani d . 1 . . N
  H22A 0.5164 0.9237 0.1904 0.041 Uiso calc R 1 . . H
  H22B 0.5098 0.8009 0.1688 0.041 Uiso calc R 1 . . H
  N24 0.6125(12) 1.0125(8) 0.0832(5) 0.041(2) Uani d . 1 . . N
  H24A 0.6000 1.0651 0.1132 0.049 Uiso calc R 1 . . H
  H24B 0.6461 1.0311 0.0427 0.049 Uiso calc R 1 . . H
  Au3 0.19825(6) 0.24665(4) 0.3959(2) 0.04073(12) Uani d . 1 . . Au
  S31 0.2925(5) 0.1080(2) 0.46792(15) 0.0473(7) Uani d . 1 . . S
  C31 0.2949(13) 0.1765(9) 0.5431(6) 0.037(2) Uani d . 1 . . C
  N31 0.2258(15) 0.2793(10) 0.5555(6) 0.059(3) Uani d . 1 . . N
  H31A 0.2314 0.3100 0.5939 0.070 Uiso calc R 1 . . H
  H31B 0.1748 0.3161 0.5252 0.070 Uiso calc R 1 . . H
  N33 0.3723(12) 0.1226(9) 0.5912(5) 0.041(2) Uani d . 1 . . N
  H33A 0.3761 0.1552 0.6292 0.049 Uiso calc R 1 . . H
  H33B 0.4187 0.0551 0.5843 0.049 Uiso calc R 1 . . H
  S32 0.0965(4) 0.3800(3) 0.32271(18) 0.0530(8) Uani d . 1 . . S
  C32 0.2449(13) 0.4832(9) 0.3092(5) 0.035(2) Uani d . 1 . . C
  N32 0.3905(11) 0.4768(9) 0.3345(5) 0.042(2) Uani d . 1 . . N
  H32A 0.4595 0.5321 0.3270 0.051 Uiso calc R 1 . . H
  H32B 0.4166 0.4173 0.3585 0.051 Uiso calc R 1 . . H
  N34 0.2051(13) 0.5769(8) 0.2715(5) 0.046(2) Uani d . 1 . . N
  H34A 0.2746 0.6319 0.2641 0.055 Uiso calc R 1 . . H
  H34B 0.1103 0.5816 0.2548 0.055 Uiso calc R 1 . . H
  Au4 0.2320(6) 0.75972(4) 0.39976(2) 0.0394(12) Uani d . 1 . . Au
  S41 0.3019(3) 0.8870(3) 0.31424(16) 0.0465(7) Uani d . 1 . . S
  C41 0.1330(12) 0.9799(9) 0.3055(5) 0.0310(19) Uani d . 1 . . C
  N41 -0.0158(12) 0.9596(9) 0.3314(5) 0.044(2) Uani d . 1 . . N
  H41A -0.0966 1.0077 0.3244 0.053 Uiso calc R 1 . . H
  H41B -0.0340 0.8980 0.3556 0.053 Uiso calc R 1 . . H
  N43 0.1632(13) 1.0741(9) 0.2682(5) 0.046(2) Uani d . 1 . . N
  H43A 0.0833 1.1228 0.2609 0.055 Uiso calc R 1 . . H
  H43B 0.2628 1.0868 0.2511 0.055 Uiso calc R 1 . . H
  S42 0.1901(5) 0.6262(3) 0.48489(15) 0.0496(7) Uani d . 1 . . S
  C42 0.2530(13) 0.6980(9) 0.5543(5) 0.035(2) Uani d . 1 . . C
  N42 0.2649(14) 0.8113(8) 0.5559(5) 0.050(3) Uani d . 1 . . N
  H42A 0.2919 0.8435 0.5916 0.060 Uiso calc R 1 . . H
  H42B 0.2457 0.8533 0.5213 0.060 Uiso calc R 1 . . H
  N44 0.2818(12) 0.6328(8) 0.6066(5) 0.041(2) Uani d . 1 . . N
  H44A 0.3089 0.6642 0.6425 0.050 Uiso calc R 1 . . H
  H44B 0.2737 0.5585 0.6050 0.050 Uiso calc R 1 . . H
  S1 0.7264(3) 0.66129(18) 0.26477(12) 0.0278(4) Uani d . 1 . . S
  O11 0.7105(10) 0.5947(6) 0.3283(4) 0.0410(17) Uani d . 1 . . O
  O12 0.8734(10) 0.6168(7) 0.2222(4) 0.0420(17) Uani d . 1 . . O
  O13 0.7500(9) 0.7839(6) 0.2786(4) 0.0357(15) Uani d . 1 . . O
  O14 0.5758(10) 0.6501(6) 0.2295(4) 0.0404(17) Uani d . 1 . . O
  S2 0.6596(3) 0.15489(18) 0.25928(12) 0.0275(4) Uani d . 1 . . S
  O21 0.6170(10) 0.2759(6) 0.2758(4) 0.0364(16) Uani d . 1 . . O
  O22 0.6700(10) 0.0847(6) 0.3208(4) 0.0415(17) Uani d . 1 . . O
  O23 0.8244(10) 0.1496(7) 0.2209(4) 0.0438(18) Uani d . 1 . . O
  O24 0.5320(10) 0.1101(6) 0.2182(4) 0.0421(18) Uani d . 1 . . O
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 0.0353(2) 0.02701(18) 0.0310(2) -0.00270(14) -0.00351(14) 0.00108(14)
  S11 0.074(2) 0.0343(13) 0.0366(15) 0.0132(13) -0.0249(14) -0.0032(11)
  C11 0.033(5) 0.020(4) 0.040(5) -0.002(3) -0.003(4) 0.002(4)
  N11 0.043(5) 0.035(4) 0.032(5) -0.004(4) -0.005(4) 0.008(4)
  N13 0.038(5) 0.026(4) 0.051(6) 0.002(3) -0.010(4) 0.000(4)
  S12 0.0341(12) 0.0359(12) 0.0425(15) 0.0049(10) 0.0081(10) 0.0074(11)
  C12 0.037(5) 0.024(4) 0.027(5) 0.001(4) -0.007(4) -0.003(3)
  N12 0.037(4) 0.021(4) 0.042(5) 0.000(3) 0.002(4) -0.001(3)
  N14 0.056(6) 0.026(4) 0.056(6) 0.011(4) 0.009(5) -0.003(4)
  Au2 0.0356(2) 0.02640(18) 0.0311(2) 0.00183(14) -0.00427(15) 0.00084(14)
  S21 0.0402(13) 0.0329(12) 0.0412(14) -0.0041(10) -0.0188(11) 0.0043(10)
  C21 0.032(5) 0.027(4) 0.027(5) -0.001(3) -0.002(4) 0.000(4)
  N21 0.032(4) 0.027(4) 0.040(5) 0.000(3) -0.007(3) 0.002(3)
  N23 0.053(6) 0.031(4) 0.054(6) -0.010(4) -0.022(5) 0.004(4)
  S22 0.0619(18) 0.0353(13) 0.0373(15) -0.0109(12) 0.0123(13) -0.0042(11)
  C22 0.032(5) 0.029(4) 0.030(5) 0.002(4) -0.011(4) 0.005(4)
  N22 0.049(5) 0.028(4) 0.026(4) -0.004(3) -0.003(4) -0.003(3)
  N24 0.056(6) 0.032(4) 0.036(5) -0.007(4) -0.009(4) 0.005(4)
  Au3 0.0503(2) 0.0412(2) 0.0323(2) -0.00862(18) -0.01174(18) 0.00633(17)
  S31 0.076(2) 0.0358(13) 0.0319(14) 0.0032(13) -0.0145(13) -0.0006(11)
  C31 0.039(5) 0.032(5) 0.041(6) -0.005(4) -0.010(4) 0.007(4)
  N31 0.071(7) 0.059(7) 0.049(6) 0.021(6) -0.027(6) -0.022(5)
  N33 0.043(5) 0.049(5) 0.034(5) -0.003(4) -0.017(4) 0.007(4)
  S32 0.0419(15) 0.0626(19) 0.0573(19) -0.0202(13) -0.0202(14) 0.0297(16)
  C32 0.035(5) 0.035(5) 0.033(5) -0.001(4) -0.003(4) -0.005(4)
  N32 0.031(4) 0.043(5) 0.054(6) 0.000(4) -0.009(4) 0.003(4)
  N34 0.052(6) 0.032(4) 0.054(6) -0.002(4) -0.003(5) 0.004(4)
  Au4 0.0487(2) 0.0395(2) 0.0306(2) 0.00233(17) -0.00904(17) 0.00261(16)
  S41 0.0358(13) 0.0571(17) 0.0445(16) 0.0073(12) 0.0011(11) 0.0175(13)
  C41 0.032(5) 0.038(5) 0.024(5) -0.003(4) -0.011(4) -0.005(4)
  N41 0.041(5) 0.044(5) 0.046(6) 0.006(4) -0.006(4) 0.011(4)
  N43 0.046(5) 0.040(5) 0.053(6) -0.007(4) -0.007(5) 0.010(4)
  S42 0.082(2) 0.0357(13) 0.0343(15) -0.0133(14) -0.0190(14) 0.0027(11)
  C42 0.039(5) 0.032(5) 0.031(5) 0.001(4) 0.001(4) 0.005(4)
  N42 0.077(7) 0.035(5) 0.041(6) -0.013(5) -0.020(5) -0.002(4)
  N44 0.058(6) 0.031(4) 0.036(5) -0.003(4) -0.015(4) 0.001(4)
  S1 0.0354(11) 0.0198(9) 0.0288(11) -0.0036(8) -0.0055(9) 0.0017(8)
  O11 0.054(5) 0.034(4) 0.036(4) -0.007(3) -0.007(3) 0.009(3)
  O12 0.045(4) 0.036(4) 0.044(5) 0.005(3) 0.003(3) -0.004(3)
  O13 0.051(4) 0.021(3) 0.037(4) -0.010(3) -0.004(3) -0.001(3)
  O14 0.046(4) 0.033(4) 0.046(4) -0.005(3) -0.022(3) -0.002(3)
  S2 0.0366(11) 0.0196(9) 0.0266(11) 0.0020(8) -0.0046(9) -0.0001(8)
  O21 0.053(4) 0.023(3) 0.033(4) 0.014(3) -0.011(3) -0.008(3)
  O22 0.058(5) 0.031(4) 0.034(4) 0.001(3) -0.005(3) 0.012(3)
  O23 0.044(4) 0.035(4) 0.049(5) 0.007(3) 0.010(4) 0.004(3)
  O24 0.048(4) 0.031(4) 0.051(5) -0.005(3) -0.019(4) 0.000(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 S11 . 2.276(3) ?
  Au1 S12 . 2.283(3) ?
  S11 C11 . 1.724(10) ?
  C11 N11 . 1.320(13) ?
  C11 N13 . 1.332(12) ?
  N11 H11A . 0.8600 ?
  N11 H11B . 0.8600 ?
  N13 H13A . 0.8600 ?
  N13 H13B . 0.8600 ?
  S12 C12 . 1.734(10) ?
  C12 N12 . 1.294(13) ?
  C12 N14 . 1.337(12) ?
  N12 H12A . 0.8600 ?
  N12 H12B . 0.8600 ?
  N14 H14A . 0.8600 ?
  N14 H14B . 0.8600 ?
  Au2 S22 . 2.280(3) ?
  Au2 S21 . 2.287(3) ?
  S21 C21 . 1.740(10) ?
  C21 N21 . 1.283(13) ?
  C21 N23 . 1.333(13) ?
  N21 H21A . 0.8600 ?
  N21 H21B . 0.8600 ?
  N23 H23A . 0.8600 ?
  N23 H23B . 0.8600 ?
  S22 C22 . 1.757(10) ?
  C22 N22 . 1.289(13) ?
  C22 N24 . 1.311(13) ?
  N22 H22A . 0.8600 ?
  N22 H22B . 0.8600 ?
  N24 H24A . 0.8600 ?
  N24 H24B . 0.8600 ?
  Au3 S32 . 2.284(3) ?
  Au3 S31 . 2.286(3) ?
  S31 C31 . 1.719(12) ?
  C31 N31 . 1.310(15) ?
  C31 N33 . 1.325(13) ?
  N31 H31A . 0.8600 ?
  N31 H31B . 0.8600 ?
  N33 H33A . 0.8600 ?
  N33 H33B . 0.8600 ?
  S32 C32 . 1.712(11) ?
  C32 N32 . 1.318(13) ?
  C32 N34 . 1.350(14) ?
  N32 H32A . 0.8600 ?
  N32 H32B . 0.8600 ?
  N34 H34A . 0.8600 ?
  N34 H34B . 0.8600 ?
  Au4 S41 . 2.277(3) ?
  Au4 S42 . 2.283(3) ?
  S41 C41 . 1.722(10) ?
  C41 N41 . 1.291(14) ?
  C41 N43 . 1.322(14) ?
  N41 H41A . 0.8600 ?
  N41 H41B . 0.8600 ?
  N43 H43A . 0.8600 ?
  N43 H43B . 0.8600 ?
  S42 C42 . 1.754(11) ?
  C42 N42 . 1.309(14) ?
  C42 N44 . 1.310(13) ?
  N42 H42A . 0.8600 ?
  N42 H42B . 0.8600 ?
  N44 H44A . 0.8600 ?
  N44 H44B . 0.8600 ?
  S1 O13 . 1.464(7) ?
  S1 O14 . 1.467(7) ?
  S1 O11 . 1.472(8) ?
  S1 O12 . 1.483(8) ?
  S2 O21 . 1.460(6) ?
  S2 O22 . 1.468(7) ?
  S2 O23 . 1.477(8) ?
  S2 O24 . 1.483(8) ?
_cod_database_code 2012618