Gold(i) complexes with redox active BIAN and MIAN ligands: synthesis, structure and electrochemistry
Bardina, Elena E.; Shmelev, Nikita Y.; Albrekht, Yana N.; Koon, Winnie Ka Yiu; Abramov, Pavel A.; Mirzaeva, Irina V.; Sheven’, Dmitriy G.; Makotchenko, Evgeniya V.; Fomenko, Iakov S.; Lukoyanov, Anton N.; Sokolov, Maxim N.; Babak, Maria V.; Gushchin, Artem L.; New Journal of Chemistry 47 (2023) 18251–18259; doi:10.1039/D3NJ03334A

data_7062752
_publ_section_title
;
 Gold(i) complexes with redox active BIAN and MIAN ligands: synthesis,
 structure and electrochemistry
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18251
_journal_page_last               18259
_journal_paper_doi               10.1039/D3NJ03334A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C43.25 H38.5 Au Cl0.5 F3 N O4 P S'
_chemical_formula_weight         970.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-08-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.214(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7066(4)
_cell_length_b                   15.2314(10)
_cell_length_c                   34.7368(17)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.3274
_cell_measurement_theta_min      2.6745
_cell_volume                     4587.5(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            38203
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.759
_diffrn_reflns_theta_min         1.781
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.366
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.473
_refine_diff_density_min         -2.443
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         11704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+7.3863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8885
_reflns_number_total             11704
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d3nj03334a2.cif
_cod_data_source_block           ya_10
_cod_depositor_comments
'Adding full bibliography for 7062751--7062754.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C43.25 H38.50 Au Cl0.50 F3 N O4 P S'
_cod_database_code               7062752
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.245
_shelx_estimated_absorpt_t_max   0.789
_shelx_res_checksum              54573