Chloridobis{<i>N</i>-[(dimethylamino)dimethylsilyl]-2,6-dimethylanilido-κ^2^<i>N</i>,<i>N</i>'}titanium(III)
Chen, Juan; Acta Crystallographica Section E 66 (2010) m866–; doi:10.1107/S1600536810025092

data_2227051
_publ_section_title
;
 Chloridobis{<i>N</i>-[(dimethylamino)dimethylsilyl]-2,6-dimethylanilido-\k^2^<i>N</i>,<i>N</i>'}titanium(III)
;
_journal_coeditor_code           RK2217
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m866
_journal_paper_doi               10.1107/S1600536810025092
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ti (C12 H21 N2 Si)2 Cl]'
_chemical_formula_moiety         'C24 H42 Cl N4 Si2 Ti'
_chemical_formula_sum            'C24 H42 Cl N4 Si2 Ti'
_chemical_formula_weight         526.12
_chemical_name_systematic
;
Chloridobis{<i>N</i>-[(dimethylamino)dimethylsilyl]-2,6-dimethylanilido-
\k^2^<i>N</i>,<i>N</i>'}titanium(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.894(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.145(5)
_cell_length_b                   9.2718(15)
_cell_length_c                   20.909(3)
_cell_measurement_reflns_used    4223
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.563
_cell_measurement_theta_min      2.309
_cell_volume                     5558.2(15)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2000)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2000)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2000)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART area-detector diffractometer'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10981
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        3.91
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.8141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0715
_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^)+(0.0620P)^2^+21.4919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                4473
_reflns_number_total             4866
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2217.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227051
_cod_database_fobs_code          2227051