Catalytic B-C Coupling by Si/B Exchange: A Versatile Route to π-Conjugated Organoborane Molecules, Oligomers, and Polymers.
Lik, Artur; Fritze, Lars; Müller, Lars; Helten, Holger; Journal of the American Chemical Society 139 (2017) 5692–5695; doi:10.1021/jacs.7b01835

data_4126119
_publ_section_title
;
 Catalytic B-C Coupling by Si/B Exchange: A Versatile Route to
 \p-Conjugated Organoborane Molecules, Oligomers, and Polymers.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5692
_journal_page_last               5695
_journal_paper_doi               10.1021/jacs.7b01835
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C26 H35 B O2'
_chemical_formula_sum            'C26 H35 B O2'
_chemical_formula_weight         390.35
_chemical_name_common            CF050
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.378(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.0210(18)
_cell_length_b                   10.4127(15)
_cell_length_c                   50.4404(19)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.53
_cell_measurement_theta_min      2.30
_cell_volume                     9464.8(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2003)'
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_computing_structure_solution    'SHELXS2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  multilayeroptics
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1564
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            38974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.437
_diffrn_reflns_theta_min         1.615
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.310
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_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8706
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.0847
_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^)+(0.1053P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b01835_si_002.cif
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_cod_database_code               4126119
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-2
_shelx_res_checksum              49074
_shelx_hkl_checksum              29360