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_7704425
_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         'C42 H36 N3 O P2 Ru S, C N S'
_chemical_formula_sum            'C43 H36 N4 O P2 Ru S2'
_chemical_formula_weight         851.86
_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                80.178(2)
_cell_angle_beta                 67.601(2)
_cell_angle_gamma                83.202(2)
_cell_formula_units_Z            4
_cell_length_a                   14.9335(9)
_cell_length_b                   15.2819(9)
_cell_length_c                   19.0590(12)
_cell_measurement_reflns_used    9210
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.4564
_cell_measurement_theta_min      2.1946
_cell_volume                     3955.6(4)
_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  0.0349
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            210209
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.108
_platon_squeeze_details
;
The unit cell contains a disordered mixture of different solvents which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.026
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14460
_refine_ls_number_restraints     1232
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0352P)^2^+6.1050P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                12991
_reflns_number_total             14460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0dt01390k2.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
'Adding full bibliography for 7704424--7704425.cif.'
_cod_database_code               7704425
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              78813
_shelx_fab_checksum              57520