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_4347840
_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         'C86 H90 Au Cl N4 P2, 2(C H2 Cl2), H2 O'
_chemical_formula_sum            'C88 H96 Au Cl5 N4 O P2'
_chemical_formula_weight         1661.84
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.149(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3805(14)
_cell_length_b                   26.341(2)
_cell_length_c                   18.4972(14)
_cell_measurement_reflns_used    13713
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      1.4
_cell_volume                     8047.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEX 2'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59370
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         13713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+13.6640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                10605
_reflns_number_total             13713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00686_si_002.cif
_cod_data_source_block           dg158_0m_Compound_4a
_cod_original_cell_volume        8047.2(11)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4347840