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_7129030
_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         'C48 H80 B2 Li2 N2 P2, 1.5(C6 H14)'
_chemical_formula_sum            'C57 H101 B2 Li2 N2 P2'
_chemical_formula_weight         911.83
_chemical_name_common            '[PB(NLi)2]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-18 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                68.428(2)
_cell_angle_beta                 75.826(2)
_cell_angle_gamma                77.713(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7171(3)
_cell_length_b                   16.7686(5)
_cell_length_c                   17.2773(6)
_cell_measurement_reflns_used    6603
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      70.19
_cell_measurement_theta_min      2.80
_cell_volume                     2773.46(15)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.957
_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_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10288
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.421
_diffrn_reflns_theta_min         2.798
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.864356
_exptl_absorpt_correction_T_min  0.627958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 TWINABS 2012/1: Bruker AXS Inc., Madison, Wisconsin, USA 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_description       rod
_exptl_crystal_F_000             1006
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexanes at -40C'
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         10288
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0765
_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^)+(0.1239P)^2^+1.1647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7944
_reflns_number_total             10288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04923b2.cif
_cod_data_source_block           '[PB(NLi)]2'
_cod_depositor_comments
'Adding full bibliography for 7129027--7129035.cif.'
_cod_original_cell_volume        2773.46(16)
_cod_database_code               7129030
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              26777
_shelx_fab_checksum              70058