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_7062753
_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            'C45.5 H36 Au Cl F3 N2 O3 P S'
_chemical_formula_weight         1011.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                104.247(2)
_cell_angle_beta                 95.590(2)
_cell_angle_gamma                104.326(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1358(4)
_cell_length_b                   11.5238(5)
_cell_length_c                   17.4708(7)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.9651
_cell_measurement_theta_min      2.2870
_cell_volume                     2075.31(15)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_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                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22348
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.139
_diffrn_reflns_theta_min         2.287
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.823
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0602P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6839
_reflns_number_total             9049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03334a2.cif
_cod_data_source_block           NS323
_cod_depositor_comments
'Adding full bibliography for 7062751--7062754.cif.'
_cod_original_formula_sum        'C45.50 H36 Au Cl F3 N2 O3 P S'
_cod_database_code               7062753
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              26172