Ru(II)/diclofenac-based complexes: DNA, BSA interaction and their anticancer evaluation against lung and breast tumor cells.
Oliveira, Katia M.; Honorato, João; Gonçalves, Guilherme R; Cominetti, Marcia R.; Batista, Alzir A.; Correa, Rodrigo S.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12643–12652; doi:10.1039/d0dt01591a

data_7705170
_publ_section_title
;
 Ru(II)/diclofenac-based complexes: DNA, BSA interaction and their
 anticancer evaluation against lung and breast tumor cells.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12643
_journal_page_last               12652
_journal_paper_doi               10.1039/d0dt01591a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C58 H45 Cl2 F6 Fe N2 O5 P4 Ru'
_chemical_formula_weight         1315.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-04-24T20:37:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-04-30 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                70.695(4)
_cell_angle_beta                 77.328(4)
_cell_angle_gamma                64.054(4)
_cell_formula_units_Z            2
_cell_length_a                   13.9632(16)
_cell_length_b                   14.6228(18)
_cell_length_c                   16.5042(18)
_cell_measurement_reflns_used    9595
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.3
_cell_measurement_wavelength     0.71073
_cell_volume                     2848.7(6)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         1\mS
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1538
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.95
_diffrn_reflns_Laue_measured_fraction_max 0.95
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9595
_diffrn_reflns_point_group_measured_fraction_full 0.95
_diffrn_reflns_point_group_measured_fraction_max 0.95
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.312
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1330
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         8.397
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.0065(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     713
_refine_ls_number_reflns         9595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.1044
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1135P)^2^+34.9304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2578
_refine_ls_wR_factor_ref         0.2626
_reflns_Friedel_coverage         0
_reflns_number_gt                8470
_reflns_number_total             9595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01591a2.cif
_cod_data_source_block           mo_ab_dppfe_0m
_cod_depositor_comments
'Adding full bibliography for 7705169--7705171.cif.'
_cod_database_code               7705170
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.954
_shelx_shelxl_version_number     2018/3