Hydroboration of vinyl halides with mesitylborane: a direct access to (mesityl)(alkyl)haloboranes.
Devillard, Marc; Cordier, Marie; Roisnel, Thierry; Dinoi, Chiara; Del Rosal, Iker; Alcaraz, Gilles; Chemical communications (Cambridge, England) 58 (2022) 1589–1592; doi:10.1039/d1cc06365k

data_7129494
_publ_section_title
;
 Hydroboration of vinyl halides with mesitylborane: a direct access to
 (mesityl)(alkyl)haloboranes.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1589
_journal_page_last               1592
_journal_paper_doi               10.1039/d1cc06365k
_journal_volume                  58
_journal_year                    2022
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C25 H28 B N'
_chemical_formula_sum            'C25 H28 B N'
_chemical_formula_weight         353.29
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.067(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4771(14)
_cell_length_b                   20.873(3)
_cell_length_c                   11.7953(16)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4834
_cell_measurement_theta_min      2.6006
_cell_measurement_wavelength     0.71073
_cell_volume                     2081.8(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0378974
_diffrn_orient_matrix_UB_12      0.0450657
_diffrn_orient_matrix_UB_13      -0.0119784
_diffrn_orient_matrix_UB_21      -0.1022402
_diffrn_orient_matrix_UB_22      -0.0114378
_diffrn_orient_matrix_UB_23      0.0323693
_diffrn_orient_matrix_UB_31      0.0459876
_diffrn_orient_matrix_UB_32      0.0117089
_diffrn_orient_matrix_UB_33      0.0777230
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.865
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.024(4)
_refine_ls_extinction_method     'SHELXL-2018_3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0968P)^2^+0.5751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                3584
_reflns_number_total             4770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc06365k2.cif
_cod_data_source_block           MD117
_cod_depositor_comments
'Adding full bibliography for 7129491--7129494.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129494
_shelx_res_checksum              40521