#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$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       '2θ/ω 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/[σ²(Fo²)+(0.0706P)²+0.0000P] where P=(Fo²+2Fc²)/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)
_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_original_sg_symbol_H-M      P-1
_cod_database_code               4060119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 . .
