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_7720399
_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         'C49 H55 Au Fe N2 P +, C H2 Cl2, F6 P -'
_chemical_formula_sum            'C50 H57 Au Cl2 F6 Fe N2 P2'
_chemical_formula_weight         1185.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-15
_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                81.866(2)
_cell_angle_beta                 73.881(2)
_cell_angle_gamma                78.051(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1491(7)
_cell_length_b                   14.0080(7)
_cell_length_c                   14.7986(8)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    200
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.16
_cell_volume                     2551.6(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX4''
_computing_data_reduction        'SAINT V8.40B (?, 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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59051
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.396
_diffrn_reflns_theta_min         1.638
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.380
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0783 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8089.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_recrystallization_method
'Slow evaporation of a saturated solution in DCM/Petroleum ether'
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         12763
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0228P)^2^+1.4559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10057
_reflns_number_total             12763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00049e2.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 7720398--7720399.cif.'
_cod_database_code               7720399
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.742
_shelx_estimated_absorpt_t_min   0.387
_shelx_res_checksum              17941
_olex2_submission_special_instructions 'No special instructions were received'