Synthesis of Ru(ii) cyclometallated complexes via C(aryl)–S bond activation: X-ray structure, DNA/BSA protein binding and antiproliferative activity
Das, Akash; Mandal, Subrata; Mukherjee, Rimi; Naskar, Rahul; Murmu, Nabendu; Mondal, Tapan K.; New Journal of Chemistry 47 (2023) 17359–17372; doi:10.1039/D3NJ02391E

data_7062676
_publ_section_title
;
 Synthesis of Ru(ii) cyclometallated complexes via C(aryl)--S bond
 activation: X-ray structure, DNA/BSA protein binding and
 antiproliferative activity
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17359
_journal_page_last               17372
_journal_paper_doi               10.1039/D3NJ02391E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C55 H42 N2 O2 P2 Ru'
_chemical_formula_weight         925.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-05-14 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                76.220(2)
_cell_angle_beta                 86.297(2)
_cell_angle_gamma                86.034(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5463(8)
_cell_length_b                   12.0634(9)
_cell_length_c                   17.8689(14)
_cell_measurement_reflns_used    16400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.25
_cell_volume                     2199.9(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70692
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         1.858
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_correction_T_min  0.7224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+2.5688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7763
_reflns_number_total             9000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02391e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7062675--7062676.cif.'
_cod_database_code               7062676
_shelx_shelxl_version_number     2016/6
_exptl_absorpt_special_details
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_shelx_res_checksum              13834