A 14-Vertex Bud-Shaped [(Cp*Ti)2B12H18] Cluster
Bairagi, Subhash; Chatterjee, Debipada; Patel, Deepak Kumar; Acharya, Swetashree; Ghosh, Sundargopal; Dalton Transactions  (2026) –; doi:10.1039/D5DT03098F

data_7720694
_publ_section_title
;
 A 14-vertex bud-shaped [(Cp*Ti)<sub>2</sub>B<sub>12</sub>H<sub>18</sub>]
 cluster.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5437
_journal_page_last               5442
_journal_paper_doi               10.1039/d5dt03098f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C20 H48 B14 O S Ti2'
_chemical_formula_weight         583.78
_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   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-12 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.496(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9743(11)
_cell_length_b                   19.9731(12)
_cell_length_c                   18.6090(12)
_cell_measurement_reflns_used    9224
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.8
_cell_volume                     6255.7(7)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.1781
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            351087
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         2.039
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         15558
_refine_ls_number_restraints     4334
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0759P)^2^+8.1518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9407
_reflns_number_total             15558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03098f2.cif
_cod_data_source_block           DGBN2
_cod_depositor_comments
'Adding full bibliography for 7720692--7720694.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720694
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              46039
_shelx_hkl_checksum              276