Pendulum-like hemilability in a Ti-based frustrated Lewis Trio.
Kounalis, Errikos; van Tongeren, Dylan; Melnikov, Stanislav; Lutz, Martin; Broere, Daniël L J; Chemical science 15 (2024) 5555–5563; doi:10.1039/d3sc06789k

data_1571209
_publ_section_title
;
 Pendulum-like hemilability in a Ti-based frustrated Lewis Trio.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              5555
_journal_page_last               5563
_journal_paper_doi               10.1039/d3sc06789k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C26 H44 Cl3 N2 P2 Ti, C32 H12 B F24'
_chemical_formula_sum            'C58 H56 B Cl3 F24 N2 P2 Ti'
_chemical_formula_weight         1464.04
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.255(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2372(13)
_cell_length_b                   18.2261(10)
_cell_length_c                   19.3593(8)
_cell_measurement_reflns_used    20921
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      1.09
_cell_volume                     6434.8(6)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex3
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41765
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.160
_diffrn_reflns_theta_max         25.160
_diffrn_reflns_theta_min         1.117
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         11528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0905P)^2^+6.3794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7453
_reflns_number_total             11528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06789k2.cif
_cod_data_source_block           l1212a
_cod_depositor_comments
'Adding full bibliography for 1571205--1571209.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571209
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              24042