Preparation and Characterization of a Zwitterionic (Iminopyrrolyl)zirconium Complex with Benzylaluminate Anion and Its Catalytic Performance for 1-Hexene Polymerization
Tsurugi, Hayato; Mashima, Kazushi; Organometallics 25 (2006) 5210–; doi:10.1021/om060692l

data_4074486
_publ_section_title
;
 Preparation and Characterization of a Zwitterionic
 (Iminopyrrolyl)zirconium Complex with Benzylaluminate Anion and Its
 Catalytic Performance for 1-Hexene Polymerization
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5210
_journal_paper_doi               10.1021/om060692l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C56 H42 Al F15 N2 Zr, C7 H8'
_chemical_formula_sum            'C63 H50 Al F15 N2 Zr'
_chemical_formula_weight         1238.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Sat Mar 25 19:27:51 2006'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.851(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4095(15)
_cell_length_b                   21.711(4)
_cell_length_c                   22.396(4)
_cell_measurement_reflns_used    60356
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     5547.1(16)
_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, 1997)'
_computing_structure_solution    'SIR92 (A. Altomare, et al., 1994)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2119
_diffrn_reflns_av_sigmaI/netI    0.1071
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            128319
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0735
_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^)+(0.0898P)^2^+2.8069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                7582
_reflns_number_total             12697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060692lsi20060801_040446.cif
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4074486