Iridium and Ruthenium Catalyzed Syntheses, Hydroborations, and Metathesis Reactions of Alkenyl-Decaboranes
Shahana Chatterjee; Patrick J. Carroll; Larry G. Sneddon; Inorganic Chemistry 52 (2013) 9119–9130; doi:10.1021/ic401356u

data_4335672
_publ_section_title
;
 Iridium and Ruthenium Catalyzed Syntheses, Hydroborations, and Metathesis
 Reactions of Alkenyl-Decaboranes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9119
_journal_page_last               9130
_journal_paper_doi               10.1021/ic401356u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C8 H24 B10 Br2'
_chemical_formula_weight         388.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.692(3)
_cell_angle_beta                 94.928(3)
_cell_angle_gamma                90.028(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7403(3)
_cell_length_b                   11.1992(6)
_cell_length_c                   14.4436(8)
_cell_measurement_temperature    143(1)
_cell_volume                     894.61(8)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19922
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    4.510
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0470P)^2^+1.7374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                3291
_reflns_number_total             4067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401356u_si_002_2.cif
_cod_data_source_block           UP3420-CMPD4
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4335672