Phenoxycycloalkylimine Ligated Zirconium Complexes for Ethylene Polymerization: Formation of Vinyl-Terminated Low Molecular Weight Polyethylenes with High Efficiency
Terao, Hiroshi; Ishii, Sei-ichi; Saito, Junji; Matsuura, Sadahiko; Mitani, Makoto; Nagai, Naoshi; Tanaka, Hidetsugu; Fujita, Terunori; Macromolecules 39 (2006) 8584–; doi:10.1021/ma062214s

data_1505793
_publ_section_title
;
 Phenoxycycloalkylimine Ligated Zirconium Complexes for Ethylene
 Polymerization:&#x00A0; Formation of Vinyl-Terminated Low Molecular
 Weight Polyethylenes with High Efficiency
;
_journal_issue                   25
_journal_name_full               Macromolecules
_journal_page_first              8584
_journal_paper_doi               10.1021/ma062214s
_journal_volume                  39
_journal_year                    2006
_chemical_formula_moiety         'C32 H44 Cl2 N2 O2 Zr'
_chemical_formula_sum            'C32 H44 Cl2 N2 O2 Zr'
_chemical_formula_weight         650.83
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Mon Feb  5 13:37:10 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 102.40(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.502(3)
_cell_length_b                   7.851(1)
_cell_length_c                   16.882(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15.0
_cell_volume                     3301.2(8)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 27.50
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.02939
_diffrn_orient_matrix_UB_12      0.01992
_diffrn_orient_matrix_UB_13      0.02974
_diffrn_orient_matrix_UB_21      0.02598
_diffrn_orient_matrix_UB_22      -0.01834
_diffrn_orient_matrix_UB_23      0.05277
_diffrn_orient_matrix_UB_31      0.00854
_diffrn_orient_matrix_UB_32      0.12444
_diffrn_orient_matrix_UB_33      0.00302
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4483
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0.29
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1584.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.897
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0292
_refine_ls_wR_factor_ref         0.0292
_reflns_number_gt                3368
_reflns_number_total             3785
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ma062214ssi20060924_101821.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
;
'_atom_type_scat_imag' tag changed to '_atom_type_scat_dispersion_imag' tag,
'_reflns_observed_expression' changed to '_reflns_threshold_expression' tag,
'_atom_site_calc_flag' tag changed to '_atom_site_calc_flag' tag.

Antanas Vaitkus,
2015-03-23
;
_cod_original_cell_volume        3301.3(8)
_cod_database_code               1505793