{2-[(η^5^-Cyclopentadienyl)diphenylmethyl]-1<i>H</i>-imidazolido-κ<i>N</i>}bis(<i>N</i>,<i>N</i>-diethylamido)titanium(IV)
Cai, Xianfeng; Xu, Yingying; Nie, Wanli; Borzov, Maxim V.; Acta Crystallographica Section E 67 (2011) m549–m550; doi:10.1107/S1600536811012396

data_2230166
_publ_section_title
;
 {2-[(\h^5^-Cyclopentadienyl)diphenylmethyl]-1<i>H</i>-imidazolido-\k<i>N</i>}bis(<i>N</i>,<i>N</i>-diethylamido)titanium(IV)
;
_journal_coeditor_code           WM2469
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m549
_journal_page_last               m550
_journal_paper_doi               10.1107/S1600536811012396
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ti (C4 H10 N)2 (C21 H16 N2)]'
_chemical_formula_moiety         'C29 H36 N4 Ti'
_chemical_formula_sum            'C29 H36 N4 Ti'
_chemical_formula_weight         488.52
_chemical_name_systematic
;
{2-[(\h^5^-Cyclopentadienyl)diphenylmethyl]-1<i>H</i>-imidazolido-
\k<i>N</i>}bis(<i>N</i>,<i>N</i>-diethylamido)titanium(IV)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 110.6030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6495(6)
_cell_length_b                   17.9486(12)
_cell_length_c                   9.1130(6)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.64
_cell_volume                     1324.27(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and OLEX2 (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\f and \w'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7145
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.8883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.208
_refine_ls_abs_structure_details 'Flack (1983), 2209 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4906
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4031
_reflns_number_total             4906
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2469.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2230166
_cod_database_fobs_code          2230166