Diversity in the Structural Chemistry of (Phosphine)gold(I) 1,3,4-Thiadiazole-2,5-dithiolates (Bismuthiolates I)
James D. E. T. Wilton-Ely; Annette Schier; Norbert W. Mitzel; Hubert Schmidbaur; Inorganic Chemistry 40 (2001) 6266–6271; doi:10.1021/ic001345l

data_4320552
_publ_section_title
;
 Diversity in the Structural Chemistry of (Phosphine)gold(I)
 1,3,4-Thiadiazole-2,5-dithiolates (Bismuthiolates I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6266
_journal_page_last               6271
_journal_paper_doi               10.1021/ic001345l
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C40 H34 Au2 Cl4 N2 P2 S3'
_chemical_formula_weight         1236.55
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.8740(10)
_cell_angle_beta                 96.7760(10)
_cell_angle_gamma                106.8730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2693(2)
_cell_length_b                   13.4776(3)
_cell_length_c                   18.4608(4)
_cell_measurement_reflns_used    73330
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      3.43
_cell_volume                     2098.47(8)
_computing_cell_refinement       SCALEPACK
_computing_data_collection       'Nonius-DIP 2020 Software'
_computing_data_reduction        'SCALEPACK, DIPSHEL'
_computing_molecular_graphics    'SHELXTL 5.01'
_computing_publication_material  'SHELXTL 5.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean '8 - 0.78'
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Nonius DIP 2020'
_diffrn_measurement_method       'Phi scans 2.0 deg, 180 frames'
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73330
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        None
_exptl_absorpt_coefficient_mu    7.496
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Block
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Yellowish
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.254
_refine_diff_density_min         -3.079
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+4.0811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                9432
_reflns_number_total             10383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001345l.cif
_cod_data_source_block           jam1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2098.46(8)
_cod_database_code               4320552