Gold(I) Complexes with the nido-Diphosphino Ligand [7,8-(Ph2P)2-7,8-C2B9H10]-. Preparation of the First Metallocarborane Complex of this Ligand. Crystal Structures of [Au{(PPh2)2C2B9H10}(PPh3)].CH2Cl2 and [Au2{(PPh2)2C2B9H10}2{(PPh2)2(CH2)3}].3Me2CO
Olga Crespo; M. Concepción Gimeno; Peter G. Jones; Antonio Laguna; Inorganic Chemistry 35 (1996) 1361–1366; doi:10.1021/ic951204x

data_4323788
_publ_section_title
;
 Gold(I) Complexes with the nido-Diphosphino Ligand
 [7,8-(Ph2P)2-7,8-C2B9H10]-. Preparation of the First Metallocarborane
 Complex of this Ligand. Crystal Structures of
 [Au{(PPh2)2C2B9H10}(PPh3)].CH2Cl2 and
 [Au2{(PPh2)2C2B9H10}2{(PPh2)2(CH2)3}].3Me2CO
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1361
_journal_page_last               1366
_journal_paper_doi               10.1021/ic951204x
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C88 H104 Au2 B18 O3 P6'
_chemical_formula_weight         1984.04
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                78.56(2)
_cell_angle_beta                 72.02(2)
_cell_angle_gamma                75.31(2)
_cell_formula_units_Z            2
_cell_length_a                   13.432(3)
_cell_length_b                   18.888(3)
_cell_length_c                   20.021(3)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.55
_cell_volume                     4633.5(16)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12863
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.313
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment    'open face BH SADI, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         11732
_refine_ls_number_restraints     729
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_obs          0.0533
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+49.5583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1124
_refine_ls_wR_factor_obs         0.0936
_reflns_number_observed          8193
_reflns_number_total             11742
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951204x_2.cif
_cod_data_source_block           faisan
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+49.5583P] 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^)+(0.0142P)^2^+49.5583P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Heavy atom method' was changed
to 'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4633.5(14)
_cod_database_code               4323788