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_7705745
_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_moiety         'C66 H60 B Cl3 F4 N4 P4 Ru2'
_chemical_formula_sum            'C66 H60 B Cl3 F4 N4 P4 Ru2'
_chemical_formula_weight         1428.36
_chemical_melting_point          ?
_chemical_name_common
'bi[s(acetonitrile)bis[diphenylphosphanyl)2-benzyl]trichlorodiruthenium tetrafluo'
_chemical_name_systematic
'bis(acetonitrile)bis[N,N-bis(diphenylphosphanyl)2-benzyl-k2 P,P]        trichlorodiruthenium tetrafluoroborate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2019-04-04T16:27:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-06-23 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.354(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8878(5)
_cell_length_b                   19.1910(9)
_cell_length_c                   31.0546(13)
_cell_measurement_reflns_used    6363
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.831
_cell_measurement_theta_min      2.254
_cell_volume                     6419.9(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.7'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Diamond (version 3.2i; Crystal Impact GbR'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100 diffractometer'
_diffrn_measurement_method       '2\% \f & \w scans'
_diffrn_radiation_monochromator  'Montel type 2-dim beam shaping X ray optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.1705
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            54349
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'micro-focus tube'
_exptl_absorpt_coefficient_mu    0.75
_exptl_absorpt_correction_T_max  0.9387
_exptl_absorpt_correction_T_min  0.8744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (version 2012/1; Bruker, 2012) was used to perform the numerical
        absorption correction based on the indexed faces of the crystal.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.11
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         15422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                8031
_reflns_number_total             15422
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d0dt02500c2.cif
_cod_data_source_block           test2_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'none' was changed to '?'
-- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7705745