Crystallographic Investigation of Substituted Allyl and Titanacyclobutane Complexes of Bis(2-N,N-dialkylaminoindenyl)titanium. Structure and Reactivity as a Function of the Dialkylamino Substituents
Greidanus, Grace; McDonald, Robert; Stryker, Jeffrey M.; Organometallics 20 (2001) 2492–; doi:10.1021/om000799n

data_4077230
_publ_section_title
;
 Crystallographic Investigation of Substituted Allyl and Titanacyclobutane
 Complexes of Bis(2-N,N-dialkylaminoindenyl)titanium. Structure and
 Reactivity as a Function of the Dialkylamino Substituents
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2492
_journal_paper_doi               10.1021/om000799n
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C40 H48 N2 Ti'
_chemical_formula_weight         604.70
_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           'manual editing of SHELXL template'
_cell_angle_alpha                83.0481(13)
_cell_angle_beta                 88.1276(12)
_cell_angle_gamma                72.7920(13)
_cell_formula_units_Z            2
_cell_length_a                   11.6351(8)
_cell_length_b                   12.5204(8)
_cell_length_c                   11.7615(8)
_cell_measurement_reflns_used    4441
_cell_measurement_temperature    193(2)
_cell_volume                     1624.63(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9065
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9778
_exptl_absorpt_correction_T_min  0.9493
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                3813
_reflns_number_total             6155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000799n.cif
_cod_data_source_block           jms9908
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077230