Cationic carboxylate and thioacetate ruthenium(ii) complexes: synthesis and cytotoxic activity against anaplastic thyroid cancer cells.
Lovison, Denise; Allegri, Lorenzo; Baldan, Federica; Ballico, Maurizio; Damante, Giuseppe; Jandl, Christian; Baratta, Walter; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8375–8388; doi:10.1039/d0dt01390k

data_7704424
_publ_section_title
;
 Cationic carboxylate and thioacetate ruthenium(ii) complexes: synthesis
 and cytotoxic activity against anaplastic thyroid cancer cells.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8375
_journal_page_last               8388
_journal_paper_doi               10.1039/d0dt01390k
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C43 H39 N2 O3 P2 Ru, C2 H3 O2, O'
_chemical_formula_sum            'C45 H42 N2 O6 P2 Ru'
_chemical_formula_weight         869.82
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-05-02 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.674(7)
_cell_angle_beta                 103.463(7)
_cell_angle_gamma                102.418(7)
_cell_formula_units_Z            2
_cell_length_a                   11.628(3)
_cell_length_b                   11.773(3)
_cell_length_c                   17.460(4)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.8203
_cell_measurement_theta_min      2.2339
_cell_volume                     2137.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77583
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.054
_platon_squeeze_details
;
The unit cell contains 8 disordered molecules of water which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         7805
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0380P)^2^+3.7383P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                6393
_reflns_number_total             7805
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0dt01390k2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7704424--7704425.cif.'
_cod_database_code               7704424
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              73396
_shelx_fab_checksum              47097