#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4060119.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_4060119
_journal_name_full 'Organometallics'
_journal_year    2005
_chemical_formula_sum             'C30 H28 Au2 N8 S4'
_chemical_formula_weight          1022.78
_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                    9.1783(14)
_cell_length_b                    9.8635(14)
_cell_length_c                    10.5872(15)
_cell_angle_alpha                 95.481(11)
_cell_angle_beta                  105.316(11)
_cell_angle_gamma                 110.129(12)
_cell_volume                      849.4(2)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     26
_cell_measurement_theta_min       6.22
_cell_measurement_theta_max       15.01
_exptl_crystal_description        ?
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           .2
_exptl_crystal_size_mid           .38
_exptl_crystal_size_min           .75
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.000
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              486
_exptl_absorpt_coefficient_mu     8.906
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.3655
_exptl_absorpt_correction_T_max   0.9755
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Siemens P4'
_diffrn_measurement_method        '2\q/\w scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  97
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         7.23
_diffrn_reflns_number             3158
_diffrn_reflns_av_R_equivalents   0.0172
_diffrn_reflns_av_sigmaI/netI     0.0272
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          2.04
_diffrn_reflns_theta_max          24.99
_reflns_number_total              2959
_reflns_number_observed           2187
_reflns_observed_criterion        >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          2959
_refine_ls_number_parameters      258
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0558
_refine_ls_R_factor_obs           0.0388
_refine_ls_wR_factor_all          0.1101
_refine_ls_wR_factor_obs          0.0966
_refine_ls_goodness_of_fit_all    1.095
_refine_ls_goodness_of_fit_obs    1.136
_refine_ls_restrained_S_all       1.095
_refine_ls_restrained_S_obs       1.136
_refine_ls_shift/esd_max          -0.385
_refine_ls_shift/esd_mean         0.018
loop_
 _atom_site_label
 _atom_site_type_symbol
 _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_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Au1 Au 0.0000 0.0000 0.0000 0.0553(2) Uani 1 d S .
Au2 Au 0.0000 -0.5000 0.0000 0.0541(2) Uani 1 d S .
S2 S -0.0101(3) -0.6288(3) 0.1701(2) 0.0661(6) Uani 1 d . .
S1 S 0.2689(3) -0.4709(3) 0.0327(2) 0.0678(6) Uani 1 d . .
N1 N 0.2153(8) -0.1128(8) 0.1886(7) 0.059(2) Uani 1 d . .
C14 C 0.4679(12) -0.5451(9) 0.2202(9) 0.065(2) Uani 1 d . .
C13 C 0.1876(11) -0.6214(9) 0.2244(9) 0.059(2) Uani 1 d . .
C1 C 0.0718(10) -0.0995(8) 0.1467(8) 0.051(2) Uani 1 d . .
N2 N -0.0120(7) -0.1620(7) 0.2297(6) 0.0501(15) Uani 1 d . .
C6 C 0.0463(10) -0.2877(8) 0.4236(8) 0.057(2) Uani 1 d . .
H6A H -0.0671(73) -0.3103(65) 0.4344(63) 0.017(16) Uiso 0.80 d P .
C2 C 0.2277(10) -0.1826(9) 0.2975(8) 0.052(2) Uani 1 d . .
C15 C 0.2265(12) -0.6909(11) 0.3349(10) 0.066(2) Uani 1 d . .
C3 C 0.3482(12) -0.2224(10) 0.3726(10) 0.065(2) Uani 1 d . .
H3A H 0.4380(130) -0.1851(116) 0.3593(119) 0.089(40) Uiso 0.80 d P .
C5 C 0.1692(12) -0.3247(10) 0.4975(9) 0.069(2) Uani 1 d . .
H5A H 0.1485(119) -0.3725(109) 0.5598(117) 0.067(31) Uiso 0.80 d P .
C4 C 0.3160(12) -0.2950(11) 0.4745(9) 0.068(2) Uani 1 d . .
H4A H 0.3917(106) -0.3236(93) 0.5085(95) 0.051(27) Uiso 0.80 d P .
C7 C 0.0796(9) -0.2135(7) 0.3200(7) 0.046(2) Uani 1 d . .
C12 C 0.3049(11) -0.5543(9) 0.1687(9) 0.057(2) Uani 1 d . .
C8 C 0.3432(12) -0.0671(11) 0.1221(11) 0.066(2) Uani 1 d . .
H8A H 0.3897(122) -0.1536(115) 0.1057(109) 0.082(33) Uiso 0.80 d P .
C10 C -0.1795(10) -0.1722(11) 0.2176(11) 0.069(2) Uani 1 d . .
H10A H -0.2309(113) -0.2697(108) 0.2452(101) 0.076(31) Uiso 0.80 d P .
H10B H -0.2367(84) -0.1879(77) 0.1364(77) 0.027(20) Uiso 0.80 d P .
N4 N 0.2521(11) -0.7469(10) 0.4196(9) 0.090(3) Uani 1 d . .
N3 N 0.6010(11) -0.5344(9) 0.2624(10) 0.096(3) Uani 1 d . .
C11 C -0.1791(17) -0.0459(18) 0.3047(18) 0.098(4) Uani 1 d . .
H11A H -0.2887(176) -0.0594(137) 0.3104(132) 0.116(48) Uiso 0.80 d P .
H11B H -0.1243(120) 0.0341(108) 0.2778(107) 0.069(35) Uiso 0.80 d P .
H11C H -0.1262(204) -0.0538(208) 0.3705(186) 0.153(87) Uiso 0.80 d P .
C9 C 0.4533(16) 0.0839(13) 0.1817(16) 0.104(4) Uani 1 d . .
H9A H 0.4425(91) 0.0012(88) 0.0861(80) 0.028(19) Uiso 0.80 d P .
H9B H 0.4917(114) 0.1107(112) 0.2879(103) 0.073(33) Uiso 0.80 d P .
H9C H 0.4094(105) 0.1437(99) 0.1824(99) 0.052(29) Uiso 0.80 d P .
H8B H 0.3113(109) -0.0763(99) 0.0252(96) 0.083(29) Uiso 1 d . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Au1 0.0585(3) 0.0700(3) 0.0484(3) 0.0281(2) 0.0181(2) 0.0329(2)
Au2 0.0714(3) 0.0482(3) 0.0410(3) 0.0086(2) 0.0179(2) 0.0210(2)
S2 0.0726(14) 0.0750(14) 0.0549(13) 0.0265(11) 0.0265(11) 0.0251(11)
S1 0.0788(14) 0.0737(14) 0.0617(13) 0.0301(11) 0.0325(12) 0.0303(11)
N1 0.055(4) 0.079(5) 0.059(4) 0.033(4) 0.027(3) 0.032(4)
C14 0.082(6) 0.053(5) 0.060(6) 0.026(4) 0.027(5) 0.017(4)
C13 0.074(5) 0.053(4) 0.050(5) 0.016(4) 0.022(4) 0.023(4)
C1 0.057(4) 0.057(4) 0.047(4) 0.017(4) 0.019(4) 0.026(4)
N2 0.046(3) 0.058(4) 0.049(4) 0.019(3) 0.019(3) 0.019(3)
C6 0.071(5) 0.058(4) 0.049(5) 0.024(4) 0.025(4) 0.025(4)
C2 0.060(4) 0.058(4) 0.044(4) 0.018(4) 0.017(4) 0.027(4)
C15 0.067(5) 0.076(6) 0.069(6) 0.027(5) 0.032(5) 0.031(5)
C3 0.060(5) 0.079(6) 0.068(6) 0.031(5) 0.021(5) 0.036(5)
C5 0.095(7) 0.073(6) 0.042(5) 0.025(4) 0.020(5) 0.033(5)
C4 0.077(6) 0.083(6) 0.049(5) 0.024(4) 0.011(4) 0.040(5)
C7 0.053(4) 0.048(4) 0.039(4) 0.012(3) 0.017(3) 0.019(3)
C12 0.069(5) 0.047(4) 0.055(5) 0.013(4) 0.025(4) 0.018(4)
C8 0.066(5) 0.076(6) 0.064(6) 0.019(5) 0.030(5) 0.029(5)
C10 0.054(5) 0.081(6) 0.072(7) 0.034(5) 0.014(5) 0.026(4)
N4 0.087(6) 0.127(7) 0.092(7) 0.071(6) 0.046(5) 0.056(5)
N3 0.073(5) 0.106(7) 0.112(8) 0.058(6) 0.036(5) 0.023(5)
C11 0.080(8) 0.127(11) 0.125(12) 0.046(9) 0.054(9) 0.063(8)
C9 0.099(9) 0.067(7) 0.129(12) -0.008(7) 0.025(8) 0.028(6)