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_7131858
_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         'C28 H48 B Cl N6 O Ti, B C24 F20, C4 H8 O'
_chemical_formula_sum            'C56 H56 B2 Cl F20 N6 O2 Ti'
_chemical_formula_weight         1330.03
_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     direct
_audit_creation_date             2019-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
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2023-03-15 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
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_cell_angle_alpha                104.961(2)
_cell_angle_beta                 92.699(2)
_cell_angle_gamma                96.031(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6595(6)
_cell_length_b                   16.8693(10)
_cell_length_c                   19.7287(12)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.18
_cell_volume                     3079.4(3)
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_computing_data_collection       'Bruker APEX3 v2018.1-0'
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_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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
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_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70106
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         1.259
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v2012/1'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             1358
_exptl_crystal_size_max          0.63
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_exptl_crystal_size_min          0.06
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_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         70106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0308P)^2^+4.0986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                57456
_reflns_number_total             70106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01758c2.cif
_cod_data_source_block           9544_3-THF
_cod_database_code               7131858
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.839
_shelx_res_checksum              91746
_shelx_hkl_checksum              24799
_shelx_fab_checksum              99173
_olex2_submission_special_instructions 'No special instructions were received'