#------------------------------------------------------------------------------
#$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060119.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_paper_doi               10.1021/om049221u
_journal_year                    2005
_chemical_formula_sum            'C30 H28 Au2 N8 S4'
_chemical_formula_weight         1022.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.481(11)
_cell_angle_beta                 105.316(11)
_cell_angle_gamma                110.129(12)
_cell_formula_units_Z            1
_cell_length_a                   9.1783(14)
_cell_length_b                   9.8635(14)
_cell_length_c                   10.5872(15)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.01
_cell_measurement_theta_min      6.22
_cell_volume                     849.4(2)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3158
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        7.23
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.906
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.3655
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             486
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .75
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_obs          0.0388
_refine_ls_shift/esd_max         -0.385
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1101
_refine_ls_wR_factor_obs         0.0966
_reflns_number_observed          2187
_reflns_number_total             2959
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  P-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4060119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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)
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 . .