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_4323309
_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            'C28 H32 Au2 B10 P2 S2'
_chemical_formula_weight         996.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.12(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.304(2)
_cell_length_b                   13.416(3)
_cell_length_c                   20.351(4)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     3432.0(12)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_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      143(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       \w/\q-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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9312
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.775
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_description       'hexagonal tablet'
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.336
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.037
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_obs          0.0329
_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^)+(0.0364P)^2^+1.1807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0842
_refine_ls_wR_factor_obs         0.0749
_reflns_number_observed          5144
_reflns_number_total             6032
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960822q_2.cif
_cod_data_source_block           ochre
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.1807P] 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^)+(0.0364P)^2^+1.1807P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3432.1(11)
_cod_database_code               4323309