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_7720345
_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         'Cl, C6 H24 B3 N2'
_chemical_formula_sum            'C6 H24 B3 Cl N2'
_chemical_formula_weight         192.15
_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   difmap
_audit_creation_date             2025-08-20
_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                 97.7510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7640(3)
_cell_length_b                   7.0083(2)
_cell_length_c                   16.6109(5)
_cell_measurement_reflns_used    9553
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.47
_cell_volume                     1241.63(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.593
_diffrn_reflns_theta_min         2.475
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1234 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.9316.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0334P)^2^+0.2476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3229
_reflns_number_total             3485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02948a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7720341--7720345.cif.'
_cod_database_code               7720345
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.954
_olex2_refinement_description
;
;
_shelx_res_checksum              75353
_olex2_submission_special_instructions 'No special instructions were received'