Synthesis and Structural Characterization of Half-Sandwich Arene‒Ruthenium(II) Complexes with Bis(imidazol-1-yl)methane, Imidazole and Benzimidazole
Matveevskaya, Vladislava V.; Pavlov, Dmitry I.; Samsonenko, Denis G.; Ermakova, Ekaterina A.; Klyushova, Lyubov S.; Baykov, Sergey V.; Boyarskiy, Vadim P.; Potapov, Andrei S.; Inorganics 9 (2021) 34–; doi:10.3390/inorganics9050034

data_1563174
_publ_section_title
;
 Synthesis and Structural Characterization of Half-Sandwich
 Arene--Ruthenium(II) Complexes with Bis(imidazol-1-yl)methane, Imidazole
 and Benzimidazole
;
_journal_issue                   5
_journal_name_full               Inorganics
_journal_page_first              34
_journal_paper_doi               10.3390/inorganics9050034
_journal_volume                  9
_journal_year                    2021
_chemical_formula_sum            'C36 H52 Cl4 N8 O2 Ru2'
_chemical_formula_weight         972.91
_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     dial
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.060(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7136(4)
_cell_length_b                   10.3400(3)
_cell_length_c                   17.0882(6)
_cell_measurement_reflns_used    4548
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      2.52
_cell_volume                     2031.26(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10166
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.063
_diffrn_reflns_theta_min         1.771
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+1.4377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3941
_reflns_number_total             4548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Comp2.cif
_cod_data_source_block           vvm89_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1563174
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              35897
_shelx_hkl_checksum              31556