Hafnium Bis(phenoxyimino) Dibenzyl Complexes and Their Activation toward Olefin Polymerization
Axenov, Kirill V.; Klinga, Martti; Lehtonen, Olli; Koskela, Harri T.; Leskelä, Markku; Repo, Timo; Organometallics 26 (2007) 1444–; doi:10.1021/om060753f

data_4072524
_publ_section_title
;
 Hafnium Bis(phenoxyimino) Dibenzyl Complexes and Their Activation toward
 Olefin Polymerization
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1444
_journal_paper_doi               10.1021/om060753f
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C48 H40 F10 Hf N2 O2, 1.5(C4 H10 O)'
_chemical_formula_sum            'C54 H55 F10 Hf N2 O3.5'
_chemical_formula_weight         1156.49
_chemical_name_systematic
; 
 bis[2,4-di(1,1-dimethyl-1-ethyl)-6-[[(pentafluorophenyl)imino-\kN]
 methyl]-phenolato-\kO]bis(phenylmethyl)hafnium(IV) 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   25.253(2)
_cell_length_b                   9.4870(10)
_cell_length_c                   22.630(2)
_cell_measurement_temperature    173(2)
_cell_volume                     5421.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'omega- and phi-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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68597
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  0.6346
_exptl_absorpt_correction_T_min  0.5410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red_orange
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.851
_refine_diff_density_min         -2.145
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4845
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0250P)^2^+30.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                3535
_reflns_number_total             4845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060753fsi20060821_081706.cif
_cod_data_source_block           axi64
_cod_original_formula_sum        'C54 H55 F10 Hf N2 O3.50'
_cod_database_code               4072524