Dehydrogenative cross-coupling of o-carborane with thiophenes via Ir-catalyzed regioselective cage B-H and C(sp(2))-H activation.
Quan, Yangjian; Lyu, Hairong; Xie, Zuowei; Chemical communications (Cambridge, England) 53 (2017) 4818–4821; doi:10.1039/c7cc01485f

data_7119984
_publ_section_title
;
 Dehydrogenative cross-coupling of o-carborane with thiophenes via
 Ir-catalyzed regioselective cage B-H and C(sp(2))-H activation.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4818
_journal_page_last               4821
_journal_paper_doi               10.1039/c7cc01485f
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C13 H18 B10 S2'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-01-07 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
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_cell_angle_gamma                89.986(2)
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_cell_length_b                   11.7472(3)
_cell_length_c                   20.3556(5)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      15
_cell_volume                     1783.68(8)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_refine_ls_abs_structure_details
;
 Flack x determined using 2689 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_method     none
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_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^)+(0.0771P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.757
_reflns_Friedel_fraction_max     0.757
_reflns_number_gt                7985
_reflns_number_total             11346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01485f2.cif
_cod_data_source_block           3o
_cod_depositor_comments          'Adding full bibliography for 7119984.cif.'
_cod_database_code               7119984
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.918
_shelxl_version_number           2014/6
_shelx_res_checksum              83448