Isoselective Living Polymerization of 1-Hexene Catalyzed by Half-Metallocene Dimethyl Complexes of Hafnium with Bidentate N-Substituted (Iminomethyl)pyrrolyl Ligands
Yasumoto, Takahiro; Yamagata, Tsuneaki; Mashima, Kazushi; Organometallics 24 (2005) 3375–; doi:10.1021/om050108t

data_4075815
_publ_section_title
;
 Isoselective Living Polymerization of 1-Hexene Catalyzed by
 Half-Metallocene Dimethyl Complexes of Hafnium with Bidentate
 N-Substituted (Iminomethyl)pyrrolyl Ligands
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3375
_journal_paper_doi               10.1021/om050108t
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C24 H32 Hf N2 O'
_chemical_formula_sum            'C24 H32 Hf N2 O'
_chemical_formula_weight         543.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             ' 2003-09-17T17:47:01 '
_audit_creation_method           SHELXL-97
_audit_update_record             ' 2004-07-14T16:41:19'
_cell_angle_alpha                103.118(4)
_cell_angle_beta                 98.306(4)
_cell_angle_gamma                110.229(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1110(7)
_cell_length_b                   9.5138(9)
_cell_length_c                   14.4104(11)
_cell_measurement_reflns_used    40227
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      3.00
_cell_volume                     1106.98(17)
_computing_cell_refinement       'Rigaku/RAPID Diffractometer Control'
_computing_data_collection       'Rigaku/RAPID Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_molecular_graphics    'Ortep-3 (Louis J. Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 and modified'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1999)'
_computing_structure_solution
'SIR97(Altomare A., J. Appl. Cryst.,1999,32,115)'
_diffrn_ambient_temperature      110(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_details
;
RAPID: Eulerian 3-circle
;
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_detector       'imaging plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33762
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        31.49
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    4.728
_exptl_absorpt_correction_T_max  0.4927
_exptl_absorpt_correction_T_min  0.1441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). ABSCOR - Program for Absorption Correction, Rigaku
        Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.221
_refine_diff_density_min         -2.592
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0539P)^2^+2.5605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                6958
_reflns_number_total             7345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050108tsi20050216_084628.cif
_cod_data_source_block           global
_cod_original_cell_volume        1106.98(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075815