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_4325871
_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 H36 B9 Cl2 P2 Ru'
_chemical_formula_sum            'C30 H36 B9 Cl2 P2 Ru'
_chemical_formula_weight         727.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.691(3)
_cell_angle_beta                 76.727(3)
_cell_angle_gamma                82.264(3)
_cell_formula_units_Z            2
_cell_length_a                   10.332(2)
_cell_length_b                   10.450(2)
_cell_length_c                   16.281(3)
_cell_measurement_reflns_used    2473
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.64
_cell_volume                     1645.0(5)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       '\f and \w 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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17687
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       plate
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                5776
_reflns_number_total             7864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200487w_si_002_4.cif
_cod_data_source_block           ruclcl
_cod_original_cell_volume        1645.1(5)
_cod_database_code               4325871