A mononuclear, terminal titanium(III) imido.
Mohar, Jacob S.; Reinholdt, Anders; Keller, Taylor M.; Carroll, Patrick J.; Telser, Joshua; Mindiola, Daniel J.; Chemical communications (Cambridge, England)  (2023) –; doi:10.1039/d3cc01758c

data_7131856
_publ_section_title
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 A mononuclear, terminal titanium(III) imido.
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_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc01758c
_journal_year                    2023
_chemical_formula_moiety
'2(C28 H50 B Cl N6 O Ti), 2(B C24 F20), 3(C4 H10 O)'
_chemical_formula_sum            'C116 H130 B4 Cl2 F40 N12 O5 Ti2'
_chemical_formula_weight         2742.25
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-19
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5799)
;
_audit_update_record
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2023-03-15 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                89.065(3)
_cell_angle_beta                 85.916(3)
_cell_angle_gamma                83.456(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6619(8)
_cell_length_b                   17.3266(14)
_cell_length_c                   18.7101(16)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.31
_cell_volume                     3103.8(4)
_computing_cell_refinement       'Bruker SAINT v8.38A'
_computing_data_collection       'Bruker APEX3 v2018.1-0'
_computing_data_reduction        'Bruker SAINT v8.38A'
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_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         1.091
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         14267
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0456P)^2^+2.2122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                9577
_reflns_number_total             14267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01758c2.cif
_cod_data_source_block           9581_3-Et2O
_cod_database_code               7131856
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.891
_shelx_res_checksum              2972
_shelx_hkl_checksum              16811
_olex2_submission_special_instructions 'No special instructions were received'