Polymerization of α-Olefins with Pyridylamidohafnium Catalysts: Living Behavior and Unexpected Isoselectivity from aCs-Symmetric Catalyst Precursor
Domski, Gregory J.; Lobkovsky, Emil B.; Coates, Geoffrey W.; Macromolecules 40 (2007) 3510–; doi:10.1021/ma062824s

data_1505126
_publ_section_title
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 Polymerization of \a-Olefins with Pyridylamidohafnium Catalysts:&#x00A0;
 Living Behavior and Unexpected Isoselectivity from aCs-Symmetric Catalyst
 Precursor
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_journal_issue                   9
_journal_name_full               Macromolecules
_journal_page_first              3510
_journal_paper_doi               10.1021/ma062824s
_journal_volume                  40
_journal_year                    2007
_chemical_formula_sum            'C45 H54 Hf N2'
_chemical_formula_weight         801.39
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.318(6)
_cell_angle_beta                 83.423(6)
_cell_angle_gamma                68.015(5)
_cell_formula_units_Z            2
_cell_length_a                   11.0552(12)
_cell_length_b                   12.7270(15)
_cell_length_c                   14.9106(17)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.85
_cell_measurement_theta_min      2.52
_cell_volume                     1929.0(4)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70267
_diffrn_reflns_theta_full        37.05
_diffrn_reflns_theta_max         37.05
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.736
_exptl_absorpt_correction_T_max  0.7715
_exptl_absorpt_correction_T_min  0.4477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.635
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         16631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.183
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                13754
_reflns_number_total             16631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma062824ssi20070212_011035.cif
_cod_data_source_block           gd2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505126