Dinuclear Gold Complexes Supported by Wide Bite Angle Diphosphines for Preorganization-Induced Selective Dual-Gold Catalysis
Lankelma, M.; Vreeken, V.; Siegler, M.A.; van der Vlugt, J.I.; Inorganics 7 (2019) 28–; doi:10.3390/inorganics7030028

data_1556671
_publ_section_title
;
 Dinuclear Gold Complexes Supported by Wide Bite Angle Diphosphines for
 Preorganization-Induced Selective Dual-Gold Catalysis
;
_journal_name_full               Inorganics
_journal_page_first              28
_journal_paper_doi               10.3390/inorganics7030028
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C49 H49 Au2 F6 O P2 Sb'
_chemical_formula_weight         1345.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 105.449(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9459(8)
_cell_length_b                   31.1012(19)
_cell_length_c                   10.9557(7)
_cell_measurement_reflns_used    105
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.4554
_cell_measurement_theta_min      4.4409
_cell_volume                     4580.2(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_method       'Photon 50 CMOS detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25854
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.188
_diffrn_reflns_theta_max         25.188
_diffrn_reflns_theta_min         2.331
_exptl_absorpt_coefficient_mu    7.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4744
_refine_diff_density_max         1.133
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8204
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+4.0769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6409
_reflns_number_total             8204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            complex_5.cif
_cod_data_source_block           VV_ML83_III_0ma_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1556671
_shelx_res_checksum              21941
_shelx_hkl_checksum              74053