Synthesis of Alumina-Terminated Linear PE with a Hafnium Aminopyridinate Catalyst
Haas, Isabelle; Kretschmer, Winfried P.; Kempe, Rhett; Organometallics 30 (2011) 4854–; doi:10.1021/om200355q

data_4064824
_publ_section_title
;
 Synthesis of Alumina-Terminated Linear PE with a Hafnium Aminopyridinate
 Catalyst
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4854
_journal_paper_doi               10.1021/om200355q
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C29 H42 Hf N2'
_chemical_formula_weight         597.14
_chemical_name_systematic
;
 ?
;
_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                84.443(6)
_cell_angle_beta                 86.082(7)
_cell_angle_gamma                70.284(6)
_cell_formula_units_Z            2
_cell_length_a                   10.8830(9)
_cell_length_b                   10.9470(8)
_cell_length_c                   12.2890(10)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    133(2)
_cell_volume                     1370.8(2)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0427
_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       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5162
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.823
_exptl_absorpt_correction_T_max  0.4027
_exptl_absorpt_correction_T_min  0.1294
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                4361
_reflns_number_total             5162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200355q_si_002.cif
_cod_data_source_block           k975testma
_cod_depositor_comments
'Adding full bibliography for 4064824--4064826.cif.'
_cod_original_cell_volume        1370.77(19)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4064824
_cell_measurement_2theta_min     3.33
_cell_measurement_2theta_max     52.03