Crystal structure of bis-(diiso-propyl-amino)-fluoro-borane.
Lenz, Tabea; Hebenbrock, Marian; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 401–404; doi:10.1107/S2056989025003160

data_2023476
_publ_section_title
;
 Crystal structure of bis-(diiso-propyl-amino)-fluoro-borane.
;
_journal_coeditor_code           JY2057
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              401
_journal_page_last               404
_journal_paper_doi               10.1107/S2056989025003160
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C12 H28 B F N2'
_chemical_formula_moiety         'C12 H28 B F N2'
_chemical_formula_sum            'C12 H28 B F N2'
_chemical_formula_weight         230.17
_chemical_name_systematic
;
Bis(diisopropylamino)fluoroborane
;
_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     'intrinsic phasing'
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                84.3340(10)
_cell_angle_beta                 84.8200(10)
_cell_angle_gamma                67.5180(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3603(2)
_cell_length_b                   7.6440(3)
_cell_length_c                   16.4098(6)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.50
_cell_volume                     732.38(5)
_computing_cell_refinement
;
<i>SAINT-Plus</i> (Bruker, 2021)
;
_computing_data_collection
;
<i>APEX4</i> (Bruker, 2021)
;
_computing_data_reduction
;
<i>SAINT-Plus</i> (Bruker, 2021)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
<i>APEX4</i> (Bruker, 2021) and <i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019</i> (L\"ubben <i>et al.</i>,  2019; Sheldrick,
2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 VENTURE with a PHOTON III CMOS detector'
_diffrn_measurement_method       'f\ and w\ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44165
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.585
_diffrn_reflns_theta_min         2.499
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5139
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_description       plate
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         4103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0628P)^2^+0.1203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                3776
_reflns_number_total             4103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2057.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023476.cif.'
_cod_database_code               2023476
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              44442
_shelx_res_checksum              2603