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_1575076
_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_moiety         '2(C44 H80 B20 O2 S10 Ti6)'
_chemical_formula_sum            'C88 H160 B40 O4 S20 Ti12'
_chemical_formula_weight         2930.55
_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   geom
_audit_creation_date             2025-05-14
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-15 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.988(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4680(8)
_cell_length_b                   24.0416(15)
_cell_length_c                   22.5360(16)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.1545
_cell_measurement_theta_min      2.3560
_cell_volume                     7163.2(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker V8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            200485
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.027
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.890
_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            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         14644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0544P)^2^+7.0800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10579
_reflns_number_total             14644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03562g2.cif
_cod_data_source_block           ti6-standard-setting-bckp-olex2
_cod_depositor_comments
'Adding full bibliography for 1575071--1575076.cif.'
_cod_database_code               1575076
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.889
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C6(H6A,H6B,H6C),
 C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C19(H19A,H19B,
 H19C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C17(H17A,H17B,H17C), C10(H10A,
 H10B,H10C), C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C26(H26A,H26B,H26C),
 C39(H39A,H39B,H39C), C7(H7A,H7B,H7C), C38(H38A,H38B,H38C), C8(H8A,H8B,H8C),
 C40(H40A,H40B,H40C)
2.b Boron cage BH refined with riding coordinates:
 B2(H2), B14(H14), B12(H12), B15(H15), B19(H19), B13(H13), B7(H7), B1(H1),
 B4(H4), B11(H11), B16(H16), B9(H9), B17(H17), B18(H18), B3(H3), B6(H6), B5(H5),
  B10(H10), B20(H20), B8(H8)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              17684
_shelx_fab_checksum              60016
_olex2_submission_special_instructions 'No special instructions were received'