Pd(ii)-catalyzed synthesis of bifunctionalized carboranes <i>via</i> cage B-H activation of 1-CH<sub>2</sub>NH<sub>2</sub>-<i>o</i>-carboranes.
Zhang, Xiaolei; Yan, Hong; Chemical science 9 (2018) 3964–3969; doi:10.1039/c8sc01154k

data_1549159
_publ_section_title
;
 Pd(ii)-catalyzed synthesis of bifunctionalized carboranes <i>via</i> cage
 B-H activation of 1-CH<sub>2</sub>NH<sub>2</sub>-<i>o</i>-carboranes.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              3964
_journal_page_last               3969
_journal_paper_doi               10.1039/c8sc01154k
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C25 H40 B20 N2 O Pd'
_chemical_formula_sum            'C25 H40 B20 N2 O Pd'
_chemical_formula_weight         707.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-03 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.292(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_reflns_used    4987
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.82
_cell_volume                     3823.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
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_diffrn_reflns_theta_max         25.338
_diffrn_reflns_theta_min         2.820
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       column
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.250
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+4.0197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1740
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_reflns_number_gt                4963
_reflns_number_total             6956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01154k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1549153--1549160.cif.'
_cod_database_code               1549159
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              83981