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_7243789
_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            'C40 H48 Ag Au B2 F8 N8'
_chemical_formula_weight         1119.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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                90
_cell_angle_beta                 114.813(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5502(6)
_cell_length_b                   26.5936(6)
_cell_length_c                   13.7021(5)
_cell_measurement_reflns_used    16064
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.4480
_cell_measurement_theta_min      3.9650
_cell_volume                     4151.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.894
_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  0.0392
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46252
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.784
_diffrn_reflns_theta_min         1.808
_exptl_absorpt_coefficient_mu    4.079
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
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    1.791
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details
;
 Flack x determined using 6781 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         19872
_refine_ls_number_restraints     817
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+1.9702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0807
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.778
_reflns_number_gt                17003
_reflns_number_total             19872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra06581e2.cif
_cod_data_source_block           pdn1903b
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7243789
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.226
_shelx_estimated_absorpt_t_max   0.813
_shelx_res_checksum              35054