Toward the Understanding of Radical Reactions: Experimental and Computational Studies of Titanium(III) Diamine Bis(phenolate) Complexes
Sónia Barroso; Filipe Madeira; Maria José Calhorda; M. João Ferreira; M. Teresa Duarte; Ana M. Martins; Inorganic Chemistry 52 (2013) 9427–9439; doi:10.1021/ic401008y

data_4335740
_publ_contact_author_address     'Av. Rovisco Pais, 1049-001 Lisboa, Portugal'
_publ_contact_author_email       ana.martins@ist.utl.pt
_publ_contact_author_fax         (+351)218464457
_publ_contact_author_name        'A. M. Martins'
_publ_section_title
;
 Toward the Understanding of Radical Reactions: Experimental and
 Computational Studies of Titanium(III) Diamine Bis(phenolate) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9427
_journal_page_last               9439
_journal_paper_doi               10.1021/ic401008y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C34 H54 Cl2 N2 O2 Ti'
_chemical_formula_sum            'C34 H54 Cl2 N2 O2 Ti'
_chemical_formula_weight         641.59
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.7045(9)
_cell_length_b                   24.7045(9)
_cell_length_c                   30.7712(16)
_cell_measurement_reflns_used    9343
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.33
_cell_volume                     18780.0(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            326034
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.17
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.8830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_description       prism
_exptl_crystal_F_000             5504
_exptl_crystal_recrystallization_method C6D6
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8327
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+25.7308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                6791
_reflns_number_total             8327
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic401008y_si_002_5.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               4335740