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_4335736
_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         'C68 H108 Cl2 N4 O5 Ti2, 2(C48 H68 N2 O2 Ti)'
_chemical_formula_sum            'C164 H244 Cl2 N8 O9 Ti4'
_chemical_formula_weight         2734.17
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.793(7)
_cell_angle_beta                 100.552(7)
_cell_angle_gamma                101.118(7)
_cell_formula_units_Z            1
_cell_length_a                   14.886(2)
_cell_length_b                   16.062(3)
_cell_length_c                   19.861(4)
_cell_measurement_reflns_used    4842
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      1.41
_cell_volume                     4189.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1154
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            88824
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.41
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       prism
_exptl_crystal_F_000             1478
_exptl_crystal_recrystallization_method 'Diethyl Ether'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         14671
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0743
_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^)+(0.1257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2150
_reflns_number_gt                8388
_reflns_number_total             14671
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic401008y_si_002_1.cif
_cod_data_source_block           3.7
_cod_original_cell_volume        4189.1(12)
_cod_database_code               4335736