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_7705169
_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_moiety         '2(C51 H44 Cl2 N3 O2 P2 Ru), 2(F6 P), H2 O'
_chemical_formula_sum            'C51 H45 Cl2 F6 N3 O2.5 P3 Ru'
_chemical_formula_weight         1118.78
_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   mixed
_audit_creation_date             2020-04-30T14:39:00-00:00
_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                106.108(2)
_cell_angle_beta                 107.431(2)
_cell_angle_gamma                90.415(3)
_cell_formula_units_Z            4
_cell_length_a                   16.821(3)
_cell_length_b                   17.342(3)
_cell_length_c                   18.540(3)
_cell_measurement_reflns_used    19383
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.2
_cell_volume                     4933.2(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source         1\mS
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_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        25.242
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.204
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       Block
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1283
_refine_ls_number_reflns         19383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+4.8388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0
_reflns_number_gt                17620
_reflns_number_total             19383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01591a2.cif
_cod_data_source_block           11032
_cod_depositor_comments
'Adding full bibliography for 7705169--7705171.cif.'
_cod_original_cell_volume        4933.1(13)
_cod_original_formula_sum        'C51 H45 Cl2 F6 N3 O2.50 P3 Ru'
_cod_database_code               7705169
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.947
_shelx_shelxl_version_number     2018/3