Synthesis and Characterization of Gold(I) Complexes with the Ligand 1,2-Dithiolate-o-carborane. Crystal Structures of [Au~2~(μ-S~2~C~2~B~10~H~10~)(PPh~3~)~2~], [Au~2~(μ-S~2~C~2~B~10~H~10~)(μ-{(PPh~2~)~2~(CHCH)}], and [Au~2~(μ-S~2~C~2~B~10~H~10~)(μ-{(PPh~2~)~2~)(C~6~H~4~)}]
Olga Crespo; M. Concepción Gimeno; Peter G. Jones; Birte Ahrens; Antonio Laguna; Inorganic Chemistry 36 (1997) 495–500; doi:10.1021/ic960822q

data_4323308
_publ_contact_author
;
      For X-ray structures:
      Jones, Peter G.
      Institut f\"ur Analytische und Anorganische Chemie
      Technische Universit\"at Braunschweig
      Postfach 3329
      38023 Braunschweig
      Germany
;
_publ_contact_author_email       jones@xray36.anchem.nat.tu-bs.de
_publ_contact_author_fax         '049 531 391-5387'
_publ_contact_author_phone       '049 531 391-5382'
_publ_section_title
;
 Synthesis and Characterization of Gold(I) Complexes with the Ligand
 1,2-Dithiolate-o-carborane. Crystal Structures of
 [Au~2~(\m-S~2~C~2~B~10~H~10~)(PPh~3~)~2~],
 [Au~2~(\m-S~2~C~2~B~10~H~10~)(\m-{(PPh~2~)~2~(CHCH)}], and
 [Au~2~(\m-S~2~C~2~B~10~H~10~)(\m-{(PPh~2~)~2~)(C~6~H~4~)}]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              495
_journal_page_last               500
_journal_paper_doi               10.1021/ic960822q
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C39 H42 Au2 B10 Cl2 P2 S2'
_chemical_formula_weight         1209.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.991(3)
_cell_length_b                   22.228(5)
_cell_length_c                   15.067(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     4649.2(19)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       Omega-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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11041
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.606
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       'tapering prism'
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.835
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.158
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.004
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_obs          0.0335
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+51.5501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0958
_refine_ls_wR_factor_obs         0.0736
_reflns_number_observed          3860
_reflns_number_total             5182
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960822q_1.cif
_cod_data_source_block           triau
_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 (28 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 (75
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^)+(0.0292P)^2^+51.5501P] 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^)+(0.0292P)^2^+51.5501P] 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               4323308