Dinuclear gold(i) complexes with pyrimidine- and m-carborane-based bisphosphine ligands: synthesis, structure, photoluminescence and cytotoxicity against malignant pleural mesothelioma
Bardina, Elena E.; Matnurov, Egor M.; Bakaev, Ivan V.; Rakhmanova, Mariana I.; Davydova, Maria P.; Artem’ev, Alexander V.; Babak, Maria V.; Gushchin, Artem L.; New Journal of Chemistry 48 (2024) 11918–11924; doi:10.1039/D4NJ02047B

data_7063259
_publ_section_title
;
 Dinuclear gold(i) complexes with pyrimidine- and m-carborane-based
 bisphosphine ligands: synthesis, structure, photoluminescence and
 cytotoxicity against malignant pleural mesothelioma
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11918
_journal_page_last               11924
_journal_paper_doi               10.1039/D4NJ02047B
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         '2(C30 H38 Au2 B10 Cl2 P2),1.8(C H2 Cl2)'
_chemical_formula_sum            'C61.8 H79.6 Au4 B20 Cl7.6 P4'
_chemical_formula_weight         2219.91
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-03 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.1820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.1688(10)
_cell_length_b                   13.7076(4)
_cell_length_c                   18.0035(6)
_cell_measurement_reflns_used    9184
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      2.31
_cell_volume                     7760.0(4)
_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  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
Data collection was performed by Aleksandr S. Sukhikh in XRD Facility of NIIC SB RAS.
;
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48239
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.612
_diffrn_reflns_theta_min         1.910
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    7.865
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4785
_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            colorless
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             4088
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'slow diffusion of diethyl ether into a solution of complex in dichloromethane'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.430
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10914
_refine_ls_number_restraints     564
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0259P)^2^+44.2983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8991
_reflns_number_total             10914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02047b2.cif
_cod_data_source_block           ES-5
_cod_depositor_comments
'Adding full bibliography for 7063258--7063259.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7063259
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.302
_shelx_estimated_absorpt_t_max   0.572
_shelx_res_checksum              75655
_shelx_hkl_checksum              63427
_shelx_fab_checksum              40339