Synthesis, structural analysis of the hetero-bimetallic complexes MMe[(O-2,4-tBu2C6H2-6-CH2)2(μ2-O-2,4-tBu2C6H2-6-CH2)N][Me2Al(μ2-OiPr)] [M = Zr, Hf] and their use in catalysis for ethylene polymerisation.
Takii, Yuki; Inagaki, Akiko; Nomura, Kotohiro; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11632–11639; doi:10.1039/c3dt51172c

data_7023320
_publ_section_title
;
 Synthesis, structural analysis of the hetero-bimetallic complexes
 MMe[(O-2,4-tBu2C6H2-6-CH2)2(\m2-O-2,4-tBu2C6H2-6-CH2)N][Me2Al(\m2-OiPr)]
 [M = Zr, Hf] and their use in catalysis for ethylene polymerisation.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11632
_journal_page_last               11639
_journal_paper_doi               10.1039/c3dt51172c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C51 H82 Al Hf N O4'
_chemical_formula_sum            'C51 H82 Al Hf N O4'
_chemical_formula_weight         978.68
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.085(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.154(7)
_cell_length_b                   11.472(4)
_cell_length_c                   22.293(8)
_cell_measurement_reflns_used    11598
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.80
_cell_volume                     5125(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52775
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048.00
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.170
_refine_diff_density_min         -2.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     605
_refine_ls_number_reflns         11735
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                8991
_reflns_number_total             11735
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt51172c.txt
_cod_data_source_block           SXigarashi-3
_cod_original_cell_volume        5125(4)
_cod_database_code               7023320