Electrochemical, mechanistic, and DFT studies of amine derived diphosphines containing Ru(II)-cymene complexes with potent <i>in vitro</i> cytotoxic activity against HeLa and triple-negative breast cancer cells MDA-MB-231.
da Silva, Juliana P.; Fuganti, Otávio; Kramer, M. Gabriela; Facchin, Gianella; Aquino, Lucas E. N.; Ellena, Javier; Back, Davi F.; Gondim, Ana C. S.; Sousa, Eduardo H. S.; Lopes, Luiz G. F.; Machado, Silvane; Guimarães, Ivelise D L; Wohnrath, Karen; de Araujo, Márcio P; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16498–16514; doi:10.1039/d0dt02500c

data_7705746
_publ_section_title
;
 Electrochemical, mechanistic, and DFT studies of amine derived
 diphosphines containing Ru(II)-cymene complexes with potent <i>in
 vitro</i> cytotoxic activity against HeLa and triple-negative breast
 cancer cells MDA-MB-231.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16498
_journal_page_last               16514
_journal_paper_doi               10.1039/d0dt02500c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C41 H41.5 B Cl F4 N O0.25 P2 Ru'
_chemical_formula_weight         837.52
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-23 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                96.965(3)
_cell_angle_beta                 91.221(3)
_cell_angle_gamma                97.427(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7960(6)
_cell_length_b                   12.2360(7)
_cell_length_c                   15.3090(5)
_cell_measurement_reflns_used    42574
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.471
_cell_measurement_theta_min      2.988
_cell_volume                     1989.15(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans winth \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42574
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_min         2.988
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       Prism
_exptl_crystal_F_000             857
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+1.4593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6212
_reflns_number_total             8172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02500c2.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C41 H41.50 B Cl F4 N O0.25 P2 Ru'
_cod_database_code               7705746
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              1762