Controlled Isospecific Polymerization of α-Olefins by Hafnium Complex Incorporating with atrans-Cyclooctanediyl-Bridged [OSSO]-Type Bis(phenolate) Ligand
Nakata, Norio; Toda, Tomoyuki; Matsuo, Tsukasa; Ishii, Akihiko; Macromolecules 46 (2013) 6758–; doi:10.1021/ma401115v

data_1512266
_publ_section_title
;
 Controlled Isospecific Polymerization of \a-Olefins by Hafnium Complex
 Incorporating with atrans-Cyclooctanediyl-Bridged [OSSO]-Type
 Bis(phenolate) Ligand
;
_journal_issue                   17
_journal_name_full               Macromolecules
_journal_page_first              6758
_journal_paper_doi               10.1021/ma401115v
_journal_volume                  46
_journal_year                    2013
_chemical_formula_moiety         'C52 H72 Hf O2 S2_2.5(C6 H6)_0.5(C6 H14)'
_chemical_formula_sum            'C70 H94 Hf O2 S2'
_chemical_formula_weight         1210.06
_chemical_name_common            C8H14[OSSO]Hf(CH2Ph)2
_chemical_name_systematic
; 
 C8H14[OSSO]Hf(CH2Ph)2
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.1250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5199(4)
_cell_length_b                   20.5400(7)
_cell_length_c                   29.3486(11)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      0.777
_cell_measurement_theta_min      0.676
_cell_volume                     6278.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38191
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.7771
_exptl_absorpt_correction_T_min  0.6759
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         11684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+4.1609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                9427
_reflns_number_total             11684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma401115v_si_002.cif
_cod_data_source_block           naka154
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1512266