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_4325870
_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 H37 B9 Cl P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C31 H39 B9 Cl3 P2 Ru'
_chemical_formula_weight         778.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2584(9)
_cell_length_b                   14.1124(7)
_cell_length_c                   28.7848(14)
_cell_measurement_reflns_used    8133
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.77
_cell_volume                     7010.8(6)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       '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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            81554
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       plate
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         9277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+17.4884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                7511
_reflns_number_total             9277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200487w_si_002_3.cif
_cod_data_source_block           term
_cod_database_code               4325870