Hypoelectronic titanaboranes: icosahedral and tetracapped tetrahedral clusters comprising bridging hydrides.
Bairagi, Subhash; Chatterjee, Debipada; Giri, Soumen; Ghosh, Sundargopal; Chemical communications (Cambridge, England) 61 (2025) 3696–3699; doi:10.1039/d4cc06535b

data_7134212
_publ_section_title
;
 Hypoelectronic titanaboranes: icosahedral and tetracapped tetrahedral
 clusters comprising bridging hydrides.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3696
_journal_page_last               3699
_journal_paper_doi               10.1039/d4cc06535b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C32 H49 B5 Se2 Ti2'
_chemical_formula_weight         741.48
_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   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-22 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.9297(12)
_cell_length_b                   16.0271(12)
_cell_length_c                   29.237(2)
_cell_measurement_reflns_used    9339
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.7601
_cell_measurement_theta_min      2.2774
_cell_volume                     7464.4(9)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  SADABS-2016/2
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            347161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.431
_diffrn_reflns_theta_min         2.278
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         9346
_refine_ls_number_restraints     247
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+15.7865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7152
_reflns_number_total             9346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06535b2.cif
_cod_data_source_block           SB_DG33
_cod_depositor_comments
'Adding full bibliography for 7134210--7134212.cif.'
_cod_original_cell_volume        7464.3(10)
_cod_database_code               7134212
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              53841
_shelx_hkl_checksum              21164
_shelx_fab_checksum              8998