Rhodium-catalyzed sequential B(3)−, B(4)−, and B(5)-trifunctionalization of o-carboranes with three different substituents
Cheng, Biao; Chen, Yu; Zhou, Peng; Xie, Zuowei; Chemical Communications  (2021) –; doi:10.1039/D1CC05936J

data_7129365
_publ_section_title
;
 Rhodium-catalyzed sequential B(3)&#x2212;, B(4)&#x2212;, and
 B(5)-trifunctionalization of o-carboranes with three different
 substituents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05936J
_journal_year                    2021
_chemical_formula_sum            'C37 H36 B10 F4 O4'
_chemical_formula_weight         728.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-22 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                96.643(4)
_cell_angle_beta                 111.103(4)
_cell_angle_gamma                93.586(4)
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_cell_length_b                   13.5333(16)
_cell_length_c                   14.4641(17)
_cell_measurement_reflns_used    1124
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     1886.2(4)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.452
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
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_refine_ls_extinction_coef       0.069(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1090P)^2^+0.8249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2034
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_reflns_number_gt                5435
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           cb5099
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_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              42311