Comparative study of the antiproliferative activity of heterometallic carbene gold(i)-platinum(ii) and gold(i)-palladium(ii) complexes in cancer cell lines.
Dietl, Martin C.; Maag, Melina; Ber, Sophia; Rominger, Frank; Rudolph, Matthias; Caligiuri, Isabella; Andele, Pacome K.; Mkhalid, Ibraheem A. I.; Rizzolio, Flavio; Nogara, Pablo A.; Orian, Laura; Scattolin, Thomas; Hashmi, A Stephen K; Chemical science 15 (2024) 15291–15298; doi:10.1039/d4sc04585h

data_1572420
_publ_section_title
;
 Comparative study of the antiproliferative activity of heterometallic
 carbene gold(i)-platinum(ii) and gold(i)-palladium(ii) complexes in
 cancer cell lines.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              15291
_journal_page_last               15298
_journal_paper_doi               10.1039/d4sc04585h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C46.7 H61.91 Au0.73 Cl3.43 N5 O0.54 Pt'
_chemical_formula_weight         1162.23
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.752(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7827(5)
_cell_length_b                   24.1706(7)
_cell_length_c                   21.6782(6)
_cell_measurement_reflns_used    40620
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      61.87
_cell_measurement_theta_min      2.72
_cell_volume                     10068.5(5)
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)'
_computing_data_reduction        'X-Area Integrate 1.78.3.0 (STOE, 2020)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52287
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        62.016
_diffrn_reflns_theta_max         62.016
_diffrn_reflns_theta_min         2.720
_diffrn_source                   'Genix3D Cu HF'
_exptl_absorpt_coefficient_mu    11.028
_exptl_absorpt_correction_T_max  0.7105
_exptl_absorpt_correction_T_min  0.2389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE X-AREA LANA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       needle
_exptl_crystal_F_000             4603
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.829
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         15181
_refine_ls_number_restraints     967
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0456P)^2^+18.4596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10268
_reflns_number_total             15181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04585h2.cif
_cod_data_source_block           mad42
_cod_depositor_comments          'Adding full bibliography for 1572420.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C46.70 H61.91 Au0.73 Cl3.43 N5 O0.54 Pt'
_cod_database_code               1572420
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.099
_shelx_estimated_absorpt_t_max   0.826
_exptl_absorpt_special_details   'X-Area LANA 1.83.8.0 (STOE, 2020)'
_shelx_res_checksum              16589
_shelx_hkl_checksum              52842