Non-mutagenic Ru(ii) complexes: cytotoxicity, topoisomerase IB inhibition, DNA and HSA binding.
da Silva, Monize M.; de Camargo, Mariana S.; Correa, Rodrigo S.; Castelli, Silvia; De Grandis, Rone A.; Takarada, Jessica E.; Varanda, Eliana A.; Castellano, Eduardo E.; Deflon, Victor M.; Cominetti, Marcia R.; Desideri, Alessandro; Batista, Alzir A.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14885–14897; doi:10.1039/c9dt01905g

data_7701023
_publ_section_title
;
 Non-mutagenic Ru(ii) complexes: cytotoxicity, topoisomerase IB
 inhibition, DNA and HSA binding.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14885
_journal_page_last               14897
_journal_paper_doi               10.1039/c9dt01905g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C42 H41 N6 P2 Ru S, F6 P'
_chemical_formula_sum            'C42 H41 F6 N6 P3 Ru S'
_chemical_formula_weight         969.85
_chemical_name_common            'Compound X'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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             2013-12-09T15:13:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-10-30 deposited with the CCDC.    2019-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.3678(8)
_cell_length_b                   20.3902(5)
_cell_length_c                   22.2064(9)
_cell_measurement_reflns_used    19273
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      2.546
_cell_volume                     8316.8(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.437651E-1
_diffrn_orient_matrix_UB_12      0.02692
_diffrn_orient_matrix_UB_13      0.103182E-1
_diffrn_orient_matrix_UB_21      -0.30216E-1
_diffrn_orient_matrix_UB_22      0.271517E-1
_diffrn_orient_matrix_UB_23      0.279587E-1
_diffrn_orient_matrix_UB_31      0.116476E-1
_diffrn_orient_matrix_UB_32      -0.307137E-1
_diffrn_orient_matrix_UB_33      0.03376
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26718
_diffrn_reflns_theta_full        25.59
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.61
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+3.0178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                4924
_reflns_number_total             7787
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9dt01905g2.cif
_cod_data_source_block           s93
_cod_depositor_comments
'Adding full bibliography for 7701022--7701024.cif.'
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7701023