<i>rac</i>-(<i>OC</i>-6-33)-bis[2-(<i>N</i>-Benzylmethyliminomethyl-κ<i>N</i>)-1<i>H</i>-imidazol-1-ido-κ<i>N</i>^1^]bis(ethylamido)titanium(IV)
Li, Zhao; Nie, Wanli; Borzov, Maxim V.; Acta Crystallographica Section E 67 (2011) m590–m591; doi:10.1107/S1600536811013183

data_2229964
_publ_section_title
;
 <i>rac</i>-(<i>OC</i>-6-33)-bis[2-(<i>N</i>-Benzylmethyliminomethyl-\k<i>N</i>)-1<i>H</i>-imidazol-1-ido-\k<i>N</i>^1^]bis(ethylamido)titanium(IV)
;
_journal_coeditor_code           DN2674
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m590
_journal_page_last               m591
_journal_paper_doi               10.1107/S1600536811013183
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ti (C4 H10 N)2 (C11 H10 N3)2]'
_chemical_formula_moiety         'C30 H40 N8 Ti'
_chemical_formula_sum            'C30 H40 N8 Ti'
_chemical_formula_weight         560.60
_chemical_name_systematic
;
<i>rac</i>-(<i>OC</i>-6-33)-Bis[2-(<i>N</i>-benzyliminomethyl-\k<i>N</i>)-
1<i>H</i>-imidazol-1-ido-\k<i>N</i>^1^]bis(ethylamido)titanium(IV)
;
_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                102.931(2)
_cell_angle_beta                 102.082(2)
_cell_angle_gamma                93.184(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6465(9)
_cell_length_b                   10.3796(10)
_cell_length_c                   16.3341(16)
_cell_measurement_reflns_used    4167
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.27
_cell_volume                     1549.7(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL97 (Sheldrick, 2008) and <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009)
;
_computing_publication_material
;
SHELXTL97 (Sheldrick, 2008) and <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'BRUKER SMART APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7867
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.8998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                3387
_reflns_number_total             5478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            dn2674.cif
_cod_data_source_block           I
_cod_database_code               2229964
_cod_database_fobs_code          2229964