Combining gold(I/III) complexes and the ferrociphenol scaffold for the generation of bimetallic complexes with anticancer activity.
Křelinová, Magda; Forté, Jérémy; Lacoma, Tom; Annesi, Giulia; Folda, Alessandra; Rigobello, Maria Pia; Salmain, Michèle; Štěpnička, Petr; Schulz, Jiří; Bertrand, Benoît; Dalton transactions (Cambridge, England : 2003) 55 (2026) 5038–5054; doi:10.1039/d6dt00049e

data_7720398
_publ_section_title
;
 Combining gold(I/III) complexes and the ferrociphenol scaffold for the
 generation of bimetallic complexes with anticancer activity.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5038
_journal_page_last               5054
_journal_paper_doi               10.1039/d6dt00049e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C40 H48 Au2 Cl2'
_chemical_formula_sum            'C40 H48 Au2 Cl2'
_chemical_formula_weight         993.61
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2023-11-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-07-01 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.769(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.543(7)
_cell_length_b                   5.976(3)
_cell_length_c                   20.466(10)
_cell_measurement_reflns_used    1054
_cell_measurement_temperature    200
_cell_measurement_theta_max      19.23
_cell_measurement_theta_min      2.29
_cell_volume                     1762.4(15)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3514
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.009
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.494
_exptl_absorpt_correction_T_max  0.745160
_exptl_absorpt_correction_T_min  0.391594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0608 before and 0.0447 after correction.
 
For component 2:
 wR2(int) was 0.0972 before and 0.0622 after correction.
 The Ratio of minimum to maximum transmission is 0.56.

Final HKLF 4 output contains 18597 reflections, Rint = 0.1356
 (3033 with I > 3sig(I), Rint = 0.0507)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.747
_refine_diff_density_min         -2.512
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3514
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0140P)^2^+53.5186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2641
_reflns_number_total             3514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00049e2.cif
_cod_data_source_block           CCAuCl2
_cod_depositor_comments
'Adding full bibliography for 7720398--7720399.cif.'
_cod_original_cell_volume        1762.2(15)
_cod_database_code               7720398
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.185
_shelx_res_checksum              95256
_olex2_submission_special_instructions 'No special instructions were received'