Coordination Chemistry of Amine Bis(phenolate) Titanium Complexes: Tuning Complex Type and Structure by Ligand Modification
Edit Y. Tshuva; Israel Goldberg; Moshe Kol; Zeev Goldschmidt; Inorganic Chemistry 40 (2001) 4263–4270; doi:10.1021/ic010210s

data_4320082
_publ_section_title
;
 Coordination Chemistry of Amine Bis(phenolate) Titanium Complexes: Tuning
 Complex Type and Structure by Ligand Modification
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4263
_journal_page_last               4270
_journal_paper_doi               10.1021/ic010210s
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '(C54 H78 N2 O4 Ti) . 3/2(C5 H12)'
_chemical_formula_sum            'C61.5 H96 N2 O4 Ti'
_chemical_formula_weight         975.30
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                85.4060(13)
_cell_angle_beta                 79.8470(17)
_cell_angle_gamma                66.8080(19)
_cell_formula_units_Z            2
_cell_length_a                   13.2250(4)
_cell_length_b                   15.1930(4)
_cell_length_c                   16.3810(6)
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.90
_cell_volume                     2977.83(17)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 degree Phi & Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10000
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.188
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         10000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.153
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0928P)^2^+3.4107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                6877
_reflns_number_total             10000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010210s_3.cif
_cod_data_source_block           mk51
_cod_original_cell_volume        2977.83(16)
_cod_original_formula_sum        'C61.50 H96 N2 O4 Ti'
_cod_database_code               4320082