{<i>N</i>-[Dimethyl(η^5^-2,3,4,6-tetramethylindenyl)silyl]cyclobutylamido-κ<i>N</i>}(η^4^-1,4-diphenyl-1,3-butadiene)titanium(II)
Abboud, Khalil A.; Nickias, Peter N.; Chen, Eugene Y.-X.; Acta Crystallographica Section C 57 (2001) 1408–1409; doi:10.1107/S010827010101592X

data_2012370
_publ_section_title
{<i>N</i>-[Dimethyl(\h^5^-2,3,4,6-tetramethylindenyl)silyl]cyclobutylamido-\k<i>N</i>}(\h^4^-1,4-diphenyl-1,3-butadiene)titanium(II)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1408
_journal_page_last               1409
_journal_paper_doi               10.1107/S010827010101592X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ti (C19 H27 N Si) (C16 H14)]'
_chemical_formula_moiety         'C35 H41 N Si Ti'
_chemical_formula_sum            'C35 H41 N Si Ti'
_chemical_formula_weight         551.68
_chemical_name_systematic
;
{N-[Dimethyl(\h^5^-1,2,5,7-tetramethylindenyl)silyl]cyclobutylamido-\kN}-
(\h^4^-1,4-diphenyl-1,3-butadiene)titanium(II)
;
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.0200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0726(6)
_cell_length_b                   20.5090(10)
_cell_length_c                   13.9311(8)
_cell_measurement_reflns_used    4542
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     2932.8(3)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0549
_diffrn_reflns_av_sigmaI/netI    .0804
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20107
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .357
_exptl_absorpt_correction_T_max  .9727
_exptl_absorpt_correction_T_min  .9311
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'integration, based on measured indexed faces (SHELXTL; Sheldrick, 1998)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .09
_refine_diff_density_max         .321
_refine_diff_density_min         -.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .955
_refine_ls_R_factor_all          .0937
_refine_ls_R_factor_gt           .0438
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0458P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0905
_refine_ls_wR_factor_ref         .1032
_reflns_number_gt                4070
_reflns_number_total             6740
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1316.cif
_cod_data_source_block           I
_cod_original_cell_volume        2932.9(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012370
_cod_database_fobs_code          2012370