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_1505794
_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         'C34 H48 Cl2 N2 O2 Zr'
_chemical_formula_sum            'C34 H48 Cl2 N2 O2 Zr'
_chemical_formula_weight         678.89
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_audit_creation_date             'Mon Mar 19 16:23:59 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.367(2)
_cell_length_b                   23.367(2)
_cell_length_c                   14.368(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    233.2
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      15.0
_cell_volume                     7845.2(14)
_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      233.2
_diffrn_measured_fraction_theta_full 27.50
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.02883
_diffrn_orient_matrix_UB_12      0.01842
_diffrn_orient_matrix_UB_13      0.04182
_diffrn_orient_matrix_UB_21      -0.00995
_diffrn_orient_matrix_UB_22      0.02776
_diffrn_orient_matrix_UB_23      -0.05045
_diffrn_orient_matrix_UB_31      -0.02999
_diffrn_orient_matrix_UB_32      -0.02689
_diffrn_orient_matrix_UB_33      -0.02347
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3652
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        -2.34
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2848.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.11
_refine_diff_density_min         -0.81
_refine_ls_abs_structure_Flack   1.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.0013
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.01000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                2009
_reflns_number_total             2455
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ma062214ssi20060924_101821.cif
_cod_data_source_block           Complex5
_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        7845(1)
_cod_database_code               1505794