A hybrid bipy–NHC ligand for the construction of group 11 mixed-metal bimetallic complexes
Kariuki, Benson M.; Platts, James A.; Newman, Paul D.; RSC Advances 11 (2021) 34170–34173; doi:10.1039/D1RA06581E

data_7243788
_publ_section_title
;
 A hybrid bipy--NHC ligand for the construction of group 11 mixed-metal
 bimetallic complexes
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              34170
_journal_page_last               34173
_journal_paper_doi               10.1039/D1RA06581E
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C47 H60 Au2 B F7 N8 O5 S'
_chemical_formula_weight         1386.83
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-08-31 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                72.325(3)
_cell_angle_beta                 75.768(3)
_cell_angle_gamma                86.988(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2214(3)
_cell_length_b                   11.7385(4)
_cell_length_c                   13.0330(4)
_cell_measurement_reflns_used    10008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4320
_cell_measurement_theta_min      4.4120
_cell_volume                     1302.54(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22188
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.671
_diffrn_reflns_theta_min         2.279
_exptl_absorpt_coefficient_mu    5.742
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Flack x determined using 4733 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         12209
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0407
_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
'w=1/[\s^2^(Fo^2^)+(0.0206P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.776
_reflns_number_gt                10912
_reflns_number_total             12209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra06581e2.cif
_cod_data_source_block           pdn2002
_cod_database_code               7243788
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.353
_shelx_estimated_absorpt_t_max   0.472
_shelx_res_checksum              4620