Dichlorido(<i>N</i>,<i>N</i>'-diisopropylpiperidine-1-carboximidamidato-κ^2^<i>N</i>,<i>N</i>')titanium(IV)
Wang, Mei; Yao, Ying-Ming; Zhang, Yong; Zhang, Zhen-Qin; Shi, Li-Ying; Acta Crystallographica Section E 67 (2011) m125–; doi:10.1107/S1600536810053262

data_2228746
_publ_section_title
;
 Dichlorido(<i>N</i>,<i>N</i>'-diisopropylpiperidine-1-carboximidamidato-\k^2^<i>N</i>,<i>N</i>')titanium(IV)
;
_journal_coeditor_code           HG2762
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m125
_journal_paper_doi               10.1107/S1600536810053262
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ti (C12 H24 N3)2 Cl2]'
_chemical_formula_moiety         'C24 H48 Cl2 N6 Ti'
_chemical_formula_sum            'C24 H48 Cl2 N6 Ti'
_chemical_formula_weight         539.48
_chemical_name_systematic
;
Dichlorido(<i>N</i>,<i>N</i>'-diisopropylpiperidine-1-carboximidamidato-
\k^2^<i>N</i>,<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                86.266(10)
_cell_angle_beta                 75.841(8)
_cell_angle_gamma                82.304(8)
_cell_formula_units_Z            2
_cell_length_a                   8.2810(3)
_cell_length_b                   13.3678(9)
_cell_length_c                   13.6178(7)
_cell_measurement_reflns_used    3913
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1447.69(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14490
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.9284
_exptl_absorpt_correction_T_min  0.7198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            dark-Red
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         6513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0406P)^2^+0.8209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                5896
_reflns_number_total             6513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2762.cif
_cod_data_source_block           I
_cod_original_cell_volume        1447.69(13)
_cod_database_code               2228746
_cod_database_fobs_code          2228746