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_1563175
_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            'C17 H20 Cl2 N2 Ru'
_chemical_formula_weight         424.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8320(3)
_cell_length_b                   18.2051(8)
_cell_length_c                   13.6361(5)
_cell_measurement_reflns_used    5620
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.7130
_cell_measurement_theta_min      3.1700
_cell_volume                     1696.02(12)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8203
_diffrn_reflns_point_group_measured_fraction_full 0.861
_diffrn_reflns_point_group_measured_fraction_max 0.710
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.797
_diffrn_reflns_theta_min         2.237
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 1057 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0193
_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^)+(0.0158P)^2^+0.3279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0406
_reflns_Friedel_coverage         0.563
_reflns_Friedel_fraction_full    0.709
_reflns_Friedel_fraction_max     0.533
_reflns_number_gt                3046
_reflns_number_total             3157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Comp3.cif
_cod_data_source_block           mvv571_c
_cod_database_code               1563175
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              5658
_shelx_hkl_checksum              19048