Synthesis, crystallographic structure, theoretical analysis, molecular docking studies, electronic properties and biological activity evaluation of ruthenium-complex bearing N-heterocyclic carbene ligand
Slimani, I.; Amri, Nasser; Mukhrish, Yousef E.; Gurbuz, Nevin; Özdemir, Ismail; Ghalla, Houcine; Özdemir, Namık; Mansour, Lamjed; Hamdi, Naceur; New Journal of Chemistry 47 (2023) 11708–11722; doi:10.1039/D3NJ01598J

data_7062511
_publ_section_title
;
 Synthesis, crystallographic structure, theoretical analysis, molecular
 docking studies, electronic properties and biological activity evaluation
 of ruthenium-complex bearing N-heterocyclic carbene ligand
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11708
_journal_page_last               11722
_journal_paper_doi               10.1039/D3NJ01598J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C31 H40 Cl2 N2 Ru'
_chemical_formula_sum            'C31 H40 Cl2 N2 Ru'
_chemical_formula_weight         612.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc27zyry
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-23 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.492(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5940(5)
_cell_length_b                   12.6166(5)
_cell_length_c                   22.3958(9)
_cell_measurement_reflns_used    16910
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      1.61
_cell_volume                     3260.9(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material
'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR-2019 (Burla et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_unetI/netI     0.1305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20762
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.765
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_correction_T_min  0.8533
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5782
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.0782
_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^)+(0.0592P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2590
_reflns_number_total             5782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01598j2.cif
_cod_data_source_block           namiko152
_cod_depositor_comments          'Adding full bibliography for 7062511.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062511
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              7375