(<i>OC</i>-6-22)-Bis{2-[1-(2-oxidoethylimino)ethyl]phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}titanium(IV)
Böhme, Uwe; Günther, Betty; Acta Crystallographica Section E 62 (2006) m1711–m1712; doi:10.1107/S1600536806024226

data_2209481
_publ_section_title
(<i>OC</i>-6-22)-Bis{2-[1-(2-oxidoethylimino)ethyl]phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}titanium(IV)
_journal_coeditor_code           DN2052
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1711
_journal_page_last               m1712
_journal_paper_doi               10.1107/S1600536806024226
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ti (C10 H11 N1 O2)2]'
_chemical_formula_moiety         'C20 H22 N2 O4 Ti'
_chemical_formula_sum            'C20 H22 N2 O4 Ti'
_chemical_formula_weight         402.30
_chemical_melting_point          516
_chemical_name_systematic
(OC-6-22)-Bis{2-[1-(2-oxidoethylimino)ethyl]phenolato-\k^3^O,N,O'}titanium(IV)
_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                 99.1180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1006(2)
_cell_length_b                   26.4054(7)
_cell_length_c                   9.5367(2)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      41.03
_cell_measurement_theta_min      2.66
_cell_volume                     1765.48(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0070
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            63605
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.8996
_exptl_absorpt_correction_T_min  0.8205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.9328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                3952
_reflns_number_total             4060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2052.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209481
_cod_database_fobs_code          2209481