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_7023319
_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_sum            'C58 H90 Al N O4 Zr'
_chemical_formula_weight         983.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.813(6)
_cell_angle_beta                 81.903(7)
_cell_angle_gamma                89.211(6)
_cell_formula_units_Z            4
_cell_length_a                   14.955(5)
_cell_length_b                   19.163(6)
_cell_length_c                   21.411(6)
_cell_measurement_reflns_used    12195
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.50
_cell_volume                     5959(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  'Yadokari-XG 2009'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0693
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62501
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.9514
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1217
_refine_ls_number_reflns         27233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+2.3363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                16544
_reflns_number_total             27233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51172c.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023319