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_7134210
_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            'C30 H51 B3 Te2 Ti3'
_chemical_formula_weight         843.03
_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   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-24 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                91.086(3)
_cell_angle_beta                 91.102(2)
_cell_angle_gamma                102.584(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2544(3)
_cell_length_b                   11.6397(5)
_cell_length_c                   18.6492(8)
_cell_measurement_reflns_used    8836
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      2.8
_cell_volume                     1747.93(12)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX2 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker kappa Apex2 CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19909
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_min         1.092
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     973
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0538P)^2^+10.4685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3913
_reflns_number_total             6035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06535b2.cif
_cod_data_source_block           TISE
_cod_depositor_comments
'Adding full bibliography for 7134210--7134212.cif.'
_cod_database_code               7134210
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.768
_shelx_res_checksum              45724
_shelx_hkl_checksum              48535