(<i>N</i>-<i>tert</i>-Butylimido)chlorido[dimethyl(1<i>H</i>-pyrrol-2-ylmethyl)amine-κ^2^<i>N</i>,<i>N</i>']bis(pyridine-κ<i>N</i>)titanium(IV) toluene solvate
Gong, Dao-Jun; Wei, Hua; Li, Ya-Hong; Acta Crystallographica Section E 63 (2007) m1414–m1414; doi:10.1107/S1600536807017497

data_2213098
_publ_section_title
;(<i>N</i>-<i>tert</i>-Butylimido)chlorido[dimethyl(1<i>H</i>-pyrrol-2-ylmethyl)amine-\k^2^<i>N</i>,<i>N</i>']bis(pyridine-\k<i>N</i>)titanium(IV)
 toluene solvate
;
_journal_coeditor_code           AT2268
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1414
_journal_page_last               m1414
_journal_paper_doi               10.1107/S1600536807017497
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ti (C4 H9 N) Cl (C5 H5 N)2 (C7 H11 N2)] , C7 H8'
_chemical_formula_moiety         'C21 H30 Cl N5 Ti , C7 H8'
_chemical_formula_sum            'C28 H38 Cl N5 Ti'
_chemical_formula_weight         527.98
_chemical_name_systematic
;
(N-tert-Butylimido)chlorido[dimethyl(1H-pyrrol-2-ylmethyl)amine-
\k^2^N,N']bis(pyridine-\kN)titanium(IV) toluene solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.507(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5646(14)
_cell_length_b                   15.605(2)
_cell_length_c                   17.432(2)
_cell_measurement_reflns_used    7469
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     2860.6(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27774
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0334P)^2^+3.8455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                3910
_reflns_number_total             5227
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2268.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213098
_cod_database_fobs_code          2213098