Access to adducts of parent iminoborane isomers, HBNH and NBH<sub>2</sub>, using frustrated Lewis pair chelation.
Frenette, Brandon L.; Omaña, Alvaro A; Ferguson, Michael J.; Zhou, Yuqiao; Rivard, Eric; Chemical communications (Cambridge, England) 57 (2021) 10895–10898; doi:10.1039/d1cc04923b

data_7129035
_publ_section_title
;
 Access to adducts of parent iminoborane isomers, HBNH and
 NBH<sub>2</sub>, using frustrated Lewis pair chelation.
;
_journal_issue                   83
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10895
_journal_page_last               10898
_journal_paper_doi               10.1039/d1cc04923b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C24 H43 B2 I N P, 0.5 (C6 H14)'
_chemical_formula_sum            'C27 H50 B2 I N P'
_chemical_formula_weight         568.17
_chemical_name_common            PB(HIBNH2)
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-09-18 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.048(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2679(5)
_cell_length_b                   11.4128(4)
_cell_length_c                   14.6131(4)
_cell_measurement_reflns_used    3676
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.26
_cell_measurement_theta_min      2.53
_cell_volume                     2912.78(16)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (version 2014/5)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.967
_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  0.1170
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38652
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.950
_diffrn_reflns_theta_min         2.530
_exptl_absorpt_coefficient_mu    9.241
_exptl_absorpt_correction_T_max  0.2912
_exptl_absorpt_correction_T_min  0.1563
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (version 2016/2)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       plate
_exptl_crystal_F_000             1188
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexanes at -40C'
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.00181(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5714
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.3809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4015
_reflns_number_total             5714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04923b2.cif
_cod_data_source_block           PB(HIBNH2)
_cod_depositor_comments
'Adding full bibliography for 7129027--7129035.cif.'
_cod_original_cell_volume        2912.78(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129035
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.406
_shelx_estimated_absorpt_t_max   0.709
_shelx_res_checksum              31266
_shelx_fab_checksum              97418