In vitro cytotoxicity and in vivo zebrafish toxicity evaluation of Ru(ii)/2-mercaptopyrimidine complexes.
Velozo-Sá, Vivianne S; Pereira, Luciano R.; Lima, Aliny P.; Mello-Andrade, Francyelli; Rezende, Manuela R. M.; Goveia, Rebeca M.; Pires, Wanessa C.; Silva, Monize M.; Oliveira, Katia M.; Ferreira, Antonio G.; Ellena, Javier; Deflon, Victor M.; Grisolia, Cesar Koppe; Batista, Alzir A.; Silveira-Lacerda, Elisângela P; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6026–6039; doi:10.1039/c8dt03738h

data_7048833
_publ_section_title
;
 In vitro cytotoxicity and in vivo zebrafish toxicity evaluation of
 Ru(ii)/2-mercaptopyrimidine complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6026
_journal_page_last               6039
_journal_paper_doi               10.1039/c8dt03738h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C44 H36 N4 P2 Ru S2'
_chemical_formula_sum            'C44 H36 N4 P2 Ru S2'
_chemical_formula_weight         847.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc20gr19
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-08-09 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                77.0840(10)
_cell_angle_beta                 71.3120(10)
_cell_angle_gamma                66.439(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1851(2)
_cell_length_b                   13.2033(3)
_cell_length_c                   14.8420(4)
_cell_measurement_reflns_used    13511
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.546
_cell_volume                     1891.68(8)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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      -0.130063E-1
_diffrn_orient_matrix_UB_12      0.125932E-1
_diffrn_orient_matrix_UB_13      -0.657427E-1
_diffrn_orient_matrix_UB_21      0.351467E-1
_diffrn_orient_matrix_UB_22      -0.82168E-1
_diffrn_orient_matrix_UB_23      -0.23698E-2
_diffrn_orient_matrix_UB_31      -0.937586E-1
_diffrn_orient_matrix_UB_32      -0.7348E-3
_diffrn_orient_matrix_UB_33      0.281617E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32642
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.812
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.8884
_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    1.489
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+0.9749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4932
_reflns_number_total             7393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03738h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7048833--7048836.cif.'
_cod_original_cell_volume        1891.69(8)
_cod_database_code               7048833
_shelxl_version_number           2014/6
_shelx_res_checksum              93300