Unlocking the chemistry of the octahydrotriborate anion: robust synthesis, structural elucidation, and unprecedented protonation stability of diamine-substituted derivatives.
Shulyak, Aleksandra T.; Lukoshkova, Anna A.; Selivanov, Nikita A.; Kubasov, Alexey S.; Skabitskii, Ivan V.; Zhdanov, Andrey P.; Avdeeva, Varvara V.; Bykov, Aleksandr Yu; Zhizhin, Konstantin Yu; Kuznetsov, Nikolay T.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4306–4318; doi:10.1039/d5dt02948a

data_7720341
_publ_section_title
;
 Unlocking the chemistry of the octahydrotriborate anion: robust
 synthesis, structural elucidation, and unprecedented protonation
 stability of diamine-substituted derivatives.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4306
_journal_page_last               4318
_journal_paper_doi               10.1039/d5dt02948a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C12 H28 B N2, Cl'
_chemical_formula_sum            'C12 H28 B Cl N2'
_chemical_formula_weight         246.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2025-08-19
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-08-22 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.9652(18)
_cell_length_b                   10.781(2)
_cell_length_c                   25.738(11)
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.820
_cell_measurement_theta_min      2.764
_cell_volume                     3042.6(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11014
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.053
_diffrn_reflns_theta_min         2.765
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0793 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.9106.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0593P)^2^+0.8284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2324
_reflns_number_total             4228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02948a2.cif
_cod_data_source_block           24kub25_0m_a
_cod_depositor_comments
'Adding full bibliography for 7720341--7720345.cif.'
_cod_original_cell_volume        3042.7(15)
_cod_database_code               7720341
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.934
_olex2_refinement_description
;
;
_shelx_res_checksum              39187
_olex2_submission_special_instructions 'No special instructions were received'