Synthesis of a half-sandwich complex of ruthenium(ii) with a nonsymmetric bis-nitrogen donor ligand: biological investigations
Yarahmadi, Sana; Jokar, Elham; Shamsi, Zahra; Nahieh, Dalia; Moosavi, Mehrnoosh; Fereidoonnezhad, Masood; Shahsavari, Hamid R.; New Journal of Chemistry 47 (2023) 6266–6274; doi:10.1039/D2NJ06075B

data_7062299
_publ_section_title
;
 Synthesis of a half-sandwich complex of ruthenium(ii) with a nonsymmetric
 bis-nitrogen donor ligand: biological investigations
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6266
_journal_page_last               6274
_journal_paper_doi               10.1039/D2NJ06075B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C19 H22 Cl N4 O Ru, Cl'
_chemical_formula_sum            'C19 H22 Cl2 N4 O Ru'
_chemical_formula_weight         494.37
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.052(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9611(6)
_cell_length_b                   13.8587(6)
_cell_length_c                   11.9663(6)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.28
_cell_volume                     1939.88(16)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Mercury (CCDC, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Photon II cmos'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21686
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.180
_diffrn_reflns_theta_min         2.278
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). 
J. Appl.Cryst. 48, 3-10. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0250P)^2^+2.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3739
_reflns_number_total             4305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj06075b2.cif
_cod_data_source_block           19216a
_cod_depositor_comments          'Adding full bibliography for 7062299.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062299
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              18963