Synthesis and Structure of Group 4 Symmetric Amidinate Complexes and Their Reactivity in the Polymerization of α-Olefins
Elkin, Tatyana; Kulkarni, Naveen V.; Tumanskii, Boris; Botoshansky, Mark; Shimon, Linda J. W.; Eisen, Moris S.; Organometallics 32 (2013) 6337–; doi:10.1021/om4006998

data_4081868
_publ_section_title
;
 Synthesis and Structure of Group 4 Symmetric Amidinate Complexes and
 Their Reactivity in the Polymerization of \a-Olefins
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6337
_journal_paper_doi               10.1021/om4006998
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C25 H41 N5 Ti'
_chemical_formula_sum            'C25 H41 N5 Ti'
_chemical_formula_weight         459.53
_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                91.371(2)
_cell_angle_beta                 107.040(2)
_cell_angle_gamma                108.593(2)
_cell_formula_units_Z            4
_cell_length_a                   11.4964(5)
_cell_length_b                   14.7129(7)
_cell_length_c                   17.2314(8)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.47
_cell_volume                     2619.0(2)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54518
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9466
_exptl_absorpt_correction_T_min  0.9214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         11983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+1.3301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                9778
_reflns_number_total             11983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4006998_si_002.cif
_cod_data_source_block           me6
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081868