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_7013431
_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         'C23 H30 Cl7 N O Ti2'
_chemical_formula_structural
'[TiCl3(mu-Cl)3TiCl{O-C6H3(tBu-6)-2-CHN-C6H3(iPr2-2,6)}]'
_chemical_formula_sum            'C23 H30 Cl7 N O Ti2'
_chemical_formula_weight         680.43
_chemical_name_common            'Compound 3b'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.80(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.880(1)
_cell_length_b                   19.315(1)
_cell_length_c                   15.511(6)
_cell_measurement_temperature    140(1)
_cell_volume                     2886.4(12)
_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 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15791
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            'deep red,'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.7236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                4308
_reflns_number_total             5091
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b307793b.txt
_cod_data_source_block           dale1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7013431