Carborane Complexes of Ruthenium(III): Studies on Thermal Reaction Chemistry and the Catalyst Design for Atom Transfer Radical Polymerization of Methyl Methacrylate
Ivan D. Grishin; Dmitrii I. D'yachihin; Alexander V. Piskunov; Fedor M. Dolgushin; Alexander F. Smol'yakov; Mikhail M. Il'in; Vadim A. Davankov; Igor T. Chizhevsky; Dmitry F. Grishin; Inorganic Chemistry 50 (2011) 7574–7585; doi:10.1021/ic200487w

data_4325868
_publ_section_title
;
 Carborane Complexes of Ruthenium(III): Studies on Thermal Reaction
 Chemistry and the Catalyst Design for Atom Transfer Radical
 Polymerization of Methyl Methacrylate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7574
_journal_page_last               7585
_journal_paper_doi               10.1021/ic200487w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C30 H40 B9 Cl P2 Ru'
_chemical_formula_sum            'C30 H40 B9 Cl P2 Ru'
_chemical_formula_weight         696.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4338(5)
_cell_length_b                   18.6092(7)
_cell_length_c                   14.7003(6)
_cell_measurement_reflns_used    7425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.66
_cell_measurement_theta_min      2.19
_cell_volume                     3258.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33624
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         9467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                7591
_reflns_number_total             9467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200487w_si_002_1.cif
_cod_data_source_block           rup2c
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4325868