Organocatalytic hydroborylation promoted by N-heterocyclic olefins
Hering-Junghans, Christian; Watson, Ian; Ferguson, Michael J.; McDonald, Robert; Rivard, Eric; Dalton Trans.  (2017) –; doi:10.1039/C7DT01303E

data_7042946
_publ_section_title
;
 Organocatalytic hydroborylation promoted by N-heterocyclic olefins
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01303E
_journal_year                    2017
_chemical_formula_moiety         'C28 H42 B2 N2, C7 H8'
_chemical_formula_sum            'C35 H49.96 B1.96 Ge0.05 N2'
_chemical_formula_weight         523.12
_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
;
2017-05-05 deposited with the CCDC.
2017-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.2795(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5280(2)
_cell_length_b                   21.2551(4)
_cell_length_c                   15.0977(3)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.87
_cell_measurement_theta_min      3.61
_cell_volume                     3358.20(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22040
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.981
_diffrn_reflns_theta_min         3.605
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8497
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1141
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6165
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+0.8282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4508
_reflns_number_total             6165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01303e2.cif
_cod_data_source_block           riv1673_IPrCHB2H5_cmpd_3a
_cod_database_code               7042946
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              94504