Palladium catalyzed/silver tuned selective mono-/tetra-acetoxylation of o-carboranes via B-H activation.
Cao, Ke; Xu, Tao-Tao; Wu, Ji; Jiang, Linhai; Yang, Junxiao; Chemical communications (Cambridge, England) 52 (2016) 11446–11449; doi:10.1039/c6cc06200h

data_7125030
_publ_section_title
;
 Palladium catalyzed/silver tuned selective mono-/tetra-acetoxylation of
 o-carboranes via B-H activation.
;
_journal_issue                   76
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11446
_journal_page_last               11449
_journal_paper_doi               10.1039/c6cc06200h
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C6 H18 B10 O2'
_chemical_formula_weight         230.30
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-24 deposited with the CCDC.
2016-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                83.262(14)
_cell_angle_beta                 88.589(16)
_cell_angle_gamma                88.161(12)
_cell_formula_units_Z            2
_cell_length_a                   7.3484(12)
_cell_length_b                   7.6219(10)
_cell_length_c                   12.005(3)
_cell_measurement_temperature    293(2)
_cell_volume                     667.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4338
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.063
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0780
_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^)+(0.0841P)^2^+0.1899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2415
_reflns_number_gt                1324
_reflns_number_total             2625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc06200h2.cif
_cod_data_source_block           ck256_1
_cod_original_cell_volume        667.3(2)
_cod_database_code               7125030