The synthesis, structure and catalytic activity of mono(salicylaldiminato) titanium complexes
Pennington, Dale A.; Hughes, David L.; Bochmann, Manfred; Lancaster, Simon J.; Dalton Transactions  (2003) 3480–; doi:10.1039/b307793b

data_7013430
_publ_section_title
;
 The synthesis, structure and catalytic activity of
 mono(salicylaldiminato) titanium complexes
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3480
_journal_paper_doi               10.1039/b307793b
_journal_year                    2003
_chemical_formula_moiety         'C21 H26 Cl3 N O2 Ti'
_chemical_formula_structural     '[TiCl3(thf)(OC6H3tBu-6,-CHNPh-2)]'
_chemical_formula_sum            'C21 H26 Cl3 N O2 Ti'
_chemical_formula_weight         478.68
_chemical_name_common            'Compound 2a'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 102.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3850(15)
_cell_length_b                   31.797(6)
_cell_length_c                   9.815(2)
_cell_measurement_temperature    140(1)
_cell_volume                     2250.1(8)
_computing_cell_refinement       'DENZO/CELL (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction
'DENZO, SCALEPACK (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2680
_diffrn_reflns_av_sigmaI/netI    0.2324
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7928
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0882
_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^)+(0.1371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2371
_reflns_number_gt                1907
_reflns_number_total             3383
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b307793b.txt
_cod_data_source_block           dalep3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7013430