[η^2^-8-(<i>tert</i>-Butylimino)-1-naphthyl]bis(η^5^-cyclopentadienyl)titanium(IV)
Kooijman, Huub; Leijen, Monique M. van; Akkerman, Otto S.; Bickelhaupt, Friedrich; Spek, Anthony L.; Acta Crystallographica Section E 62 (2006) m1545–m1547; doi:10.1107/S1600536806021726

data_2209562
_publ_section_title
'[\h^2^-8-(<i>tert</i>-Butylimino)-1-naphthyl]bis(\h^5^-cyclopentadienyl)titanium(IV)'
_journal_coeditor_code           IS2052
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1545
_journal_page_last               m1547
_journal_paper_doi               10.1107/S1600536806021726
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ti (C5 H5)2 (C15 H15 N)]'
_chemical_formula_moiety         'C25 H25 N Ti'
_chemical_formula_structural     '[Ti (C5 H5)2 (C15 H15 N)]'
_chemical_formula_sum            'C25 H25 N Ti'
_chemical_formula_weight         387.33
_chemical_name_systematic
;
[\h^2^-8-(tert-Butylimino)-1-naphthyl]bis(\h^5^-cyclopentadienyl)titanium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.200(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0891(12)
_cell_length_b                   8.4475(12)
_cell_length_c                   15.6025(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      16.18
_cell_measurement_theta_min      9.32
_cell_volume                     1983.4(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'locally modified CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans, \D\w = 0.70+0.35tan\q \%'
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1995
_diffrn_reflns_av_sigmaI/netI    0.1178
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5661
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^)+(0.0508P)^2^] where P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                2344
_reflns_number_total             4533
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2052.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209562
_cod_database_fobs_code          2209562