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_7062751
_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            'C54 H55 Au N2 P'
_chemical_formula_weight         959.93
_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
_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                 92.2490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2699(6)
_cell_length_b                   23.0750(8)
_cell_length_c                   23.4952(8)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8183
_cell_measurement_theta_min      2.2443
_cell_volume                     9897.4(6)
_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-2019/3 (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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0674
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            118167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         1.422
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6351
_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            brown
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         24559
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0286P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18293
_reflns_number_total             24559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03334a2.cif
_cod_data_source_block           ya_7
_cod_depositor_comments
'Adding full bibliography for 7062751--7062754.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062751
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.650
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              1398
_shelx_fab_checksum              39636