Heteroleptic mononuclear compounds of ruthenium(ii): synthesis, structural analyses, in vitro antitumor activity and in vivo toxicity on zebrafish embryos.
Lenis-Rojas, O A; Fernandes, A. R.; Roma-Rodrigues, C; Baptista, P. V.; Marques, F.; Pérez-Fernández, D; Guerra-Varela, J; Sánchez, L; Vázquez-García, D; Torres, M López; Fernández, A; Fernández, J J; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19127–19140; doi:10.1039/c6dt03591d

data_7041116
_publ_section_title
;
 Heteroleptic mononuclear compounds of ruthenium(ii): synthesis,
 structural analyses, in vitro antitumor activity and in vivo toxicity on
 zebrafish embryos.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19127
_journal_page_last               19140
_journal_paper_doi               10.1039/c6dt03591d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C57 H47 F6 Fe N4 O6.5 P2 Ru S2'
_chemical_formula_weight         1288.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-26 deposited with the CCDC.
2016-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.751(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.050(6)
_cell_length_b                   23.030(5)
_cell_length_c                   16.094(4)
_cell_measurement_reflns_used    1961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.062
_cell_volume                     5207(3)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            234059
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.265
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 10931 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1469
_refine_ls_number_reflns         25841
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+3.1608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0672
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                23905
_reflns_number_total             25841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03591d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7041113--7041116.cif.'
_cod_original_formula_sum        'C57 H47 F6 Fe N4 O6.50 P2 Ru S2'
_cod_database_code               7041116
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              88283