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_4072523
_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         'C76 H64 F10 Hf N2 O2'
_chemical_formula_sum            'C76 H64 F10 Hf N2 O2'
_chemical_formula_weight         1405.78
_chemical_name_systematic
; 
 bis[2-[[(pentafluorophenyl)imino-\kN]methyl]-4,6-di(1-methyl-
 1-phenylethyl)phenolato-\kO]bis(phenylmethyl)hafnium(IV) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.721(6)
_cell_length_b                   19.795(4)
_cell_length_c                   22.751(5)
_cell_measurement_temperature    173(2)
_cell_volume                     13782(5)
_computing_cell_refinement       'COLLECT (Nonius, 2002)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1117
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70017
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.963
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         12037
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+275.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1919
_reflns_number_gt                7959
_reflns_number_total             12037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060753fsi20060821_081706.cif
_cod_data_source_block           axi63
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4072523