Synthesis, X-ray structure, physicochemical properties and anticancer activity of mer and fac Ru(iii) triphenylphosphine complexes with a benzothiazole derivative as a co-ligand.
Richert, Monika; Walczyk, Mariusz; Cieślak, Marcin Janusz; Kaźmierczak-Barańska, Julia; Królewska-Golińska, Karolina; Wrzeszcz, Grzegorz; Muzioł, Tadeusz; Biniak, Stanisław; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10689–10702; doi:10.1039/c9dt01803d

data_7700226
_publ_section_title
;
 Synthesis, X-ray structure, physicochemical properties and anticancer
 activity of mer and fac Ru(iii) triphenylphosphine complexes with a
 benzothiazole derivative as a co-ligand.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10689
_journal_page_last               10702
_journal_paper_doi               10.1039/c9dt01803d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'(Ru 3+), 3(Cl 1-), (P C18 H15), (S N3 C12 H11)'
_chemical_formula_sum            'C30 H26 Cl3 N3 P Ru S'
_chemical_formula_weight         698.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-09-21 deposited with the CCDC.    2019-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.968(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6546(3)
_cell_length_b                   17.3387(4)
_cell_length_c                   15.9083(4)
_cell_measurement_reflns_used    12184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.165
_cell_volume                     2910.48(13)
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED 171'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0651
_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       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11504
_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         26.731
_diffrn_reflns_theta_min         2.169
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       rod
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4258
_reflns_number_total             6134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01803d2.cif
_cod_data_source_block           new-mer
_cod_depositor_comments
'Adding full bibliography for 7700225--7700227.cif.'
_cod_original_cell_volume        2910.49(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7700226
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.927
_shelxl_version_number           2013-4
_shelx_res_checksum              75178