The <i>ansa</i>-bridged cyclopentadienyl titanium complex [{η^5^-C~5~Me~4~CH~2~-C(NMe~2~)=N}TiCl~2~]
Guo, Donglong; Tong, Hong-Bo; Zhou, Meisu; Acta Crystallographica Section E 65 (2009) m611–; doi:10.1107/S1600536809015839

data_2221980
_publ_section_title
;
 The <i>ansa</i>-bridged cyclopentadienyl titanium complex
 [{\h^5^-C~5~Me~4~CH~2~-C(NMe~2~)=N}TiCl~2~]
;
_journal_coeditor_code           CV2554
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m611
_journal_paper_doi               10.1107/S1600536809015839
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ti (C13 H20 N2) Cl2]'
_chemical_formula_moiety         'C13 H20 Cl2 N2 Ti'
_chemical_formula_sum            'C13 H20 Cl2 N2 Ti'
_chemical_formula_weight         323.11
_chemical_name_systematic
;
dichlorido[<i>N</i>,<i>N</i>-dimethyl-2-(\h^5^-
tetramethylcyclopentadienyl)acetamidinido-\k<i>N</i>']titanium(IV)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.600(5)
_cell_length_b                   15.498(6)
_cell_length_c                   15.574(5)
_cell_measurement_reflns_used    4409
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.9515
_cell_measurement_theta_min      2.462
_cell_volume                     3041.2(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       \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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11691
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        3.88
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.8407
_exptl_absorpt_correction_T_min  0.7742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0555
_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^)+(0.036P)^2^+4.3005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                2554
_reflns_number_total             2677
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2554.cif
_cod_data_source_block           I
_cod_original_cell_volume        3041.1(19)
_cod_database_code               2221980
_cod_database_fobs_code          2221980