Complexes with S-Donor Ligands. 6.Synthesis of the First Family of (Trithiocarbonato)gold Complexes. Crystal Structure of [(PPh3)2N][AuCl2(CS3)]
José Vicente; María-Teresa Chicote; Pablo González-Herrero; Peter G. Jones; Inorganic Chemistry 36 (1997) 5735–5739; doi:10.1021/ic970478c

data_4323705
_publ_section_title
;
 Complexes with S-Donor Ligands. 6.Synthesis of the First Family of
 (Trithiocarbonato)gold Complexes. Crystal Structure of
 [(PPh3)2N][AuCl2(CS3)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5735
_journal_page_last               5739
_journal_paper_doi               10.1021/ic970478c
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C37 H30 Au Cl2 N P2 S3'
_chemical_formula_weight         914.61
_chemical_name_systematic
;
 ?
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.236(6)
_cell_angle_beta                 93.340(10)
_cell_angle_gamma                95.605(10)
_cell_formula_units_Z            2
_cell_length_a                   9.482(2)
_cell_length_b                   11.888(2)
_cell_length_c                   17.303(2)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4
_cell_volume                     1835.5(5)
_computing_cell_refinement       'Siemens XCANS'
_computing_data_collection       'Siemens XCANS'
_computing_data_reduction        'Siemens XCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-93'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0541
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_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.439
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       lath
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.783
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_reflns         6341
_refine_ls_number_restraints     354
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_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_obs          0.0393
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.6236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0970
_refine_ls_wR_factor_obs         0.0909
_reflns_number_observed          5084
_reflns_number_total             6344
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970478c.cif
_cod_data_source_block           raal
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (7 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.6236P] 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^)+(0.0520P)^2^+0.6236P] 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               4323705