Synthesis, characterization and functionalization of titanium κ<sup>1</sup><i>N</i> amidinato complexes from carbodiimides.
Eilers, Marcel; Bültena, Saskia; Schwitalla, Kevin; Schmidtmann, Marc; Beckhaus, Rüdiger; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1972–1979; doi:10.1039/d4dt03261f

data_7717918
_publ_section_title
;
 Synthesis, characterization and functionalization of titanium
 &#x3ba;<sup>1</sup><i>N</i> amidinato complexes from carbodiimides.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1972
_journal_page_last               1979
_journal_paper_doi               10.1039/d4dt03261f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_structural     Ti(C15H19)(C22H32N2)(C8H9NH)
_chemical_formula_sum            'C45 H61 N3 Ti'
_chemical_formula_weight         691.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-14 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.0950(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4897(7)
_cell_length_b                   10.5066(4)
_cell_length_c                   19.5043(7)
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.09
_cell_measurement_theta_min      2.15
_cell_volume                     3674.9(2)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0652
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            145941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.030
_diffrn_reflns_theta_min         1.745
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.8848
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         12799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0150P)^2^+4.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10505
_reflns_number_total             12799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03261f2.cif
_cod_data_source_block           5b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717918
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.936
_exptl_absorpt_special_details
;
 numerical absorption correction followed by scaling based on
 symmetry-related measurements (multi-scan)
;
_shelx_res_checksum              6807
_shelx_hkl_checksum              84957