Homo- and Heteropolynuclear Complexes Containing Bidentate Bridging 4-Phosphino-N-Heterocyclic Carbene Ligands.
Han, Zeyu; Bates, Joshua I.; Strehl, Dominik; Patrick, Brian O.; Gates, Derek P.; Inorganic chemistry 55 (2016) 5071–5078; doi:10.1021/acs.inorgchem.6b00686

data_4347841
_publ_section_title
;
 Homo- and Heteropolynuclear Complexes Containing Bidentate Bridging
 4-Phosphino-N-Heterocyclic Carbene Ligands.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5071
_journal_page_last               5078
_journal_paper_doi               10.1021/acs.inorgchem.6b00686
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C74 H84 Au4 Cl4 F4 N4 P2, 2(C4 H10 O)'
_chemical_formula_sum            'C82 H104 Au4 Cl4 F4 N4 O2 P2'
_chemical_formula_weight         2245.30
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8187(14)
_cell_length_b                   16.8991(10)
_cell_length_c                   22.4603(13)
_cell_measurement_reflns_used    12198
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.8
_cell_volume                     8278.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61882
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    7.290
_exptl_absorpt_correction_T_max  0.6688
_exptl_absorpt_correction_T_min  0.4077
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.118
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         12198
_refine_ls_number_restraints     883
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+38.9992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                9849
_reflns_number_total             12198
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b00686_si_002.cif
_cod_data_source_block           dg179_Compound_5b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347841