Bis[2-(benzyliminomethyl)pyrrol-1-ido-κ^2^<i>N</i>,<i>N</i>']bis(dimethylamido-κ<i>N</i>)titanium(IV)
Chen, Zhou; Liu, Yonglu; Li, Yahong; Hu, Bin; Acta Crystallographica Section E 68 (2012) m573–; doi:10.1107/S1600536812014365

data_2234784
_publ_section_title
;
 Bis[2-(benzyliminomethyl)pyrrol-1-ido-\k^2^<i>N</i>,<i>N</i>']bis(dimethylamido-\k<i>N</i>)titanium(IV)
;
_journal_coeditor_code           RZ2726
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m573
_journal_paper_doi               10.1107/S1600536812014365
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ti (C2 H6 N)2 (C12 H11 N2)2]'
_chemical_formula_moiety         'C28 H34 N6 Ti'
_chemical_formula_sum            'C28 H34 N6 Ti'
_chemical_formula_weight         502.48
_chemical_name_systematic
;
Bis[2-(benzyliminomethyl)pyrrol-1-ido-
\k^2^<i>N</i>,<i>N</i>']bis(dimethylamido-\k<i>N</i>)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                77.15(3)
_cell_angle_beta                 84.72(3)
_cell_angle_gamma                71.82(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6363(17)
_cell_length_b                   9.887(2)
_cell_length_c                   16.666(3)
_cell_measurement_reflns_used    5124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.386
_cell_volume                     1317.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6581
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        30.43
_diffrn_standards_interval_count 6581
_diffrn_standards_number         4578
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_correction_T_min  0.9171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0714P)^2^+0.1031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                3886
_reflns_number_total             4578
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2726.cif
_cod_data_source_block           I
_cod_original_cell_volume        1317.8(4)
_cod_database_code               2234784
_cod_database_fobs_code          2234784