New Palladium-Catalyzed Cross-Coupling Routes to Carbon Functionalized Metallatricarbadecaboranes
Ariane Perez-Gavilan; Patrick J. Carroll; Larry G. Sneddon; Inorganic Chemistry 51 (2012) 5903–5910; doi:10.1021/ic300528h

data_4329259
_publ_section_title
;
 New Palladium-Catalyzed Cross-Coupling Routes to Carbon Functionalized
 Metallatricarbadecaboranes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5903
_journal_page_last               5910
_journal_paper_doi               10.1021/ic300528h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C14 H18 B7 Fe I'
_chemical_formula_weight         444.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.617(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.8824(7)
_cell_length_b                   16.2754(6)
_cell_length_c                   12.3339(5)
_cell_measurement_temperature    100(1)
_cell_volume                     3382.2(2)
_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      100(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            62563
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.288
_refine_diff_density_min         -3.106
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+16.5584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                7048
_reflns_number_total             7765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300528h_si_002_5.cif
_cod_data_source_block           UP3388(Cmpd4)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4329259