Titanium and Zirconium Complexes of Robust Salophan Ligands. Coordination Chemistry and Olefin Polymerization Catalysis
Shimrit Gendler; Ayellet L. Zelikoff; Jacob Kopilov; Israel Goldberg; Moshe Kol; Journal of the American Chemical Society 130 (2008) 2144–2145; doi:10.1021/ja077998j

data_4107436
_publ_section_title
;
 Titanium and Zirconium Complexes of Robust Salophan Ligands. Coordination
 Chemistry and Olefin Polymerization Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2144
_journal_page_last               2145
_journal_paper_doi               10.1021/ja077998j
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C46 H72 N2 O4 Zr, C5 H12'
_chemical_formula_sum            'C51 H84 N2 O4 Zr'
_chemical_formula_weight         880.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 102.5869(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.93630(10)
_cell_length_b                   19.1910(2)
_cell_length_c                   14.5019(2)
_cell_measurement_reflns_used    11114
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.39
_cell_volume                     5143.43(9)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo and Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. \f and \w scans'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39472
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         12350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+3.3485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                10048
_reflns_number_total             12350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077998j-file003_1.cif
_cod_data_source_block           mk178
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4107436