Cluster <i>versus</i> coordination: the chemistry of cyclopentadienyl titanium and vanadium complexes with B- and C-functionalized carborane-thiols, [C<sub>2</sub>B<sub>10</sub>H<sub>12-<i>n</i></sub> (SH) <sub><i>n</i></sub> ] (<i>n</i> = 2 or 3).
Bairagi, Subhash; Patel, Deepak Kumar; Chatterjee, Debipada; Kučeráková, Monika; Macháček, Jan; Base, Tomas; Pradeep, Thalappil; Ghosh, Sundargopal; Chemical science 16 (2025) 14127–14139; doi:10.1039/d5sc03562g

data_1575071
_publ_section_title
;
 Cluster <i>versus</i> coordination: the chemistry of cyclopentadienyl
 titanium and vanadium complexes with B- and C-functionalized
 carborane-thiols, [C<sub>2</sub>B<sub>10</sub>H<sub>12-<i>n</i></sub>
 (SH) <sub><i>n</i></sub> ] (<i>n</i> = 2 or 3).
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              14127
_journal_page_last               14139
_journal_paper_doi               10.1039/d5sc03562g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C12 H24 B10 S3 Ti'
_chemical_formula_weight         420.49
_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
;
2025-04-20 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0927(5)
_cell_length_b                   12.8115(6)
_cell_length_c                   26.9444(9)
_cell_measurement_reflns_used    2527
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.65
_cell_measurement_theta_min      2.26
_cell_volume                     4174.4(3)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_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  0.0547
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11758
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.436
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       Square
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+3.4983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2551
_reflns_number_total             3677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03562g2.cif
_cod_data_source_block           TiCBSH3
_cod_depositor_comments
'Adding full bibliography for 1575071--1575076.cif.'
_cod_database_code               1575071
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              79587