Synthesis of 13-vertex Dimetallacarboranes by Electrophilic Insertion into 12-vertex Ruthenacarboranes
Perekalin, Dmitry S.; Lyssenko, Konstantin A.; Kudinov, Alexander R.; Corsini, Maddalena; Fabrizi de Biani, Fabrizia; Dalton Trans.  (2017) –; doi:10.1039/C7DT03504G

data_7044481
_publ_section_title
;
 Synthesis of 13-vertex Dimetallacarboranes by Electrophilic Insertion
 into 12-vertex Ruthenacarboranes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03504G
_journal_year                    2017
_chemical_formula_moiety         'C20 H38 B9 Co Ru'
_chemical_formula_sum            'C20 H38 B9 Co Ru'
_chemical_formula_weight         535.79
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-08-23 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.603(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2693(9)
_cell_length_b                   14.9393(16)
_cell_length_c                   20.259(2)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2460.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.1578
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20373
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_min         1.704
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.800
_exptl_transmission_factor_min   0.697
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         7146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3194
_reflns_number_total             7146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7dt03504g3.cif
_cod_data_source_block           rucom
_cod_original_cell_volume        2460.0(5)
_cod_database_code               7044481
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.800
_shelxl_version_number           2014/6
_shelx_res_checksum              10490