Synthesis and Catalytic Properties of Novel Ruthenacarboranes Based on nido-[5-Me-7,8-C2B9H10]2− and nido-[5,6-Me2-7,8-C2B9H9]2− Dicarbollide Ligands
Grishin, Ivan D.; Zimina, Anastasiya M.; Anufriev, Sergey A.; Knyazeva, Nadezhda A.; Piskunov, Alexander V.; Dolgushin, Fedor M.; Sivaev, Igor B.; Catalysts 11 (2021) 1409–; doi:10.3390/catal11111409

data_1565583
_publ_section_title
;
 Synthesis and Catalytic Properties of Novel Ruthenacarboranes Based on
 nido-[5-Me-7,8-C2B9H10]2&#x2212; and nido-[5,6-Me2-7,8-C2B9H9]2&#x2212;
 Dicarbollide Ligands
;
_journal_issue                   11
_journal_name_full               Catalysts
_journal_page_first              1409
_journal_paper_doi               10.3390/catal11111409
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C32 H41 B9 Cl P2 Ru'
_chemical_formula_sum            'C32 H41 B9 Cl P2 Ru'
_chemical_formula_weight         721.40
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.786(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9369(18)
_cell_length_b                   12.4716(16)
_cell_length_c                   20.085(3)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.19
_cell_volume                     3483.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            70986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.032
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       plate
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         10170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0132P)^2^+9.2716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8543
_reflns_number_total             10170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            7.cif
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565583
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              59299
_shelx_hkl_checksum              90083