Pyridyl-Directed Cp*Rh(III)-Catalyzed B(3)-H Acyloxylation of o-Carborane.
Li, Chun-Xiao; Zhang, Hao-Yun; Wong, Tsz-Yung; Cao, Hou-Ji; Yan, Hong; Lu, Chang-Sheng; Organic letters 19 (2017) 5178–5181; doi:10.1021/acs.orglett.7b02450

data_1547262
_publ_section_title
;
 Pyridyl-Directed Cp*Rh(III)-Catalyzed B(3)-H Acyloxylation of
 o-Carborane.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              5178
_journal_page_last               5181
_journal_paper_doi               10.1021/acs.orglett.7b02450
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C10 H19 B10 N O2'
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_space_group_crystal_system      triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
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_cell_formula_units_Z            2
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_cell_measurement_reflns_used    2610
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.84
_cell_volume                     776.9(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.983
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.983
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.331
_diffrn_reflns_theta_min         1.489
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             304.0
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+0.1626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2859
_reflns_number_total             3428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b02450_si_002.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 1547262--1547264.cif.'
_cod_original_cell_volume        776.9(2)
_cod_database_code               1547262
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.995
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              34753
_shelx_hkl_checksum              68296