Synthesis, Structures, and Olefin Polymerization Characteristics of Group 4 Catalysts [Zr{(OAr)2py}Cl2(D)] (D = O-Donors, Cl[HPR3]) Supported by Tridentate Pyridine-2,6-bis(aryloxide) Ligands
Chan, Michael C. W.; Tam, Ka-Ho; Zhu, Nianyong; Chiu, Pauline; Matsui, Shigekazu; Organometallics 25 (2006) 785–; doi:10.1021/om050864z

data_4074761
_publ_section_title
;
 Synthesis, Structures, and Olefin Polymerization Characteristics of Group
 4 Catalysts [Zr{(OAr)2py}Cl2(D)] (D = O-Donors, Cl[HPR3]) Supported by
 Tridentate Pyridine-2,6-bis(aryloxide) Ligands
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              785
_journal_paper_doi               10.1021/om050864z
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C54 H62 N2 O4 Zr'
_chemical_formula_sum            'C54 H62 N2 O4 Zr'
_chemical_formula_weight         894.28
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.376(3)
_cell_length_b                   18.376(3)
_cell_length_c                   29.187(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     9856(3)
_computing_cell_refinement       Scalepack
_computing_data_collection       MarControl
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Marresearch imaging plate mar300'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            31226
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                1438
_reflns_number_total             2305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050864zsi20051006_095758.cif
_cod_data_source_block           Zr(L1)2_mar610
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4074761