Structure-activity relationship of anticancer and antiplasmodial gold bis(dithiolene) complexes.
Vitré, Constantin; Le Gal, Yann; Vacher, Antoine; Roisnel, Thierry; Lorcy, Dominique; Santana, Sofia; Prudêncio, Miguel; Pinheiro, Teresa; Marques, Fernanda; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11903–11913; doi:10.1039/d4dt01458h

data_7716462
_publ_section_title
;
 Structure-activity relationship of anticancer and antiplasmodial gold
 bis(dithiolene) complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11903
_journal_page_last               11913
_journal_paper_doi               10.1039/d4dt01458h
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H34 Au N2 S8, C24 H20 P'
_chemical_formula_sum            'C46 H54 Au N2 P S8'
_chemical_formula_weight         1119.33
_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
_audit_update_record
;
2024-06-19 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.075(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.043(4)
_cell_length_b                   8.3744(9)
_cell_length_c                   17.891(2)
_cell_measurement_reflns_used    8697
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4753
_cell_measurement_theta_min      2.3193
_cell_measurement_wavelength     0.710730
_cell_volume                     4790.7(9)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2024)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0088014
_diffrn_orient_matrix_UB_12      0.1121420
_diffrn_orient_matrix_UB_13      0.0167650
_diffrn_orient_matrix_UB_21      -0.0117037
_diffrn_orient_matrix_UB_22      -0.0097576
_diffrn_orient_matrix_UB_23      0.0439879
_diffrn_orient_matrix_UB_31      0.0276341
_diffrn_orient_matrix_UB_32      -0.0398494
_diffrn_orient_matrix_UB_33      0.0364081
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24341
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.514
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    3.487
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         4.440
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+17.0124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                4140
_reflns_number_total             5478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt01458h2.cif
_cod_data_source_block           AuNC8new
_cod_depositor_comments          'Adding full bibliography for 7716462.cif.'
_cod_original_cell_volume        4790.6(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7716462
_shelx_res_checksum              28655
_shelx_hkl_checksum              91240