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_7720693
_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_moiety
'0.5675(C20 H48 B12 Ti2) + 0.4324(C20 H52 B14 Ti2)'
_chemical_formula_sum            'C20 H49.73 B12.86 Ti2'
_chemical_formula_weight         525.20
_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   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-11-06 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                100.348(3)
_cell_angle_beta                 95.369(3)
_cell_angle_gamma                104.634(3)
_cell_formula_units_Z            6
_cell_length_a                   12.4681(10)
_cell_length_b                   16.8148(13)
_cell_length_c                   21.8299(18)
_cell_measurement_reflns_used    8222
_cell_measurement_temperature    264(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.8
_cell_volume                     4309.4(6)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (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-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      264(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa Apex3 CMOS'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            232994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         1.830
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;   
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.063
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1630
_refine_ls_number_reflns         21392
_refine_ls_number_restraints     4374
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1561P)^2^+3.3811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13145
_reflns_number_total             21392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03098f2.cif
_cod_data_source_block           dg1obnt
_cod_depositor_comments
'Adding full bibliography for 7720692--7720694.cif.'
_cod_database_code               7720693
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              35286
_shelx_hkl_checksum              39313