Highly Efficient, Living Coordinative Chain-Transfer Polymerization of Propene with ZnEt2: Practical Production of Ultrahigh to Very Low Molecular Weight Amorphous Atactic Polypropenes of Extremely Narrow Polydispersity
Wei Zhang; Lawrence R. Sita; Journal of the American Chemical Society 130 (2008) 442–443; doi:10.1021/ja078120v

data_4107301
_publ_section_title
;
 Highly Efficient, Living Coordinative Chain-Transfer Polymerization of
 Propene with ZnEt2: Practical Production of Ultrahigh to Very Low
 Molecular Weight Amorphous Atactic Polypropenes of Extremely Narrow
 Polydispersity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              442
_journal_page_last               443
_journal_paper_doi               10.1021/ja078120v
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C18 H34 Hf N2'
_chemical_formula_structural     (C10H15)(C6H13N2)Hf(CH3)2
_chemical_formula_sum            'C18 H34 Hf N2'
_chemical_formula_weight         456.96
_chemical_name_common            'cmpd 2'
_chemical_name_systematic
;
Hafnium dimethyl complex
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1023(5)
_cell_length_b                   15.3441(9)
_cell_length_c                   15.9356(10)
_cell_measurement_reflns_used    7498
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.6
_cell_volume                     1981.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      306,306,306,606
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'cactus needle'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0477085
_diffrn_orient_matrix_UB_12      -0.0213253
_diffrn_orient_matrix_UB_13      -0.0541019
_diffrn_orient_matrix_UB_21      -0.1134714
_diffrn_orient_matrix_UB_22      -0.0041049
_diffrn_orient_matrix_UB_23      -0.0243728
_diffrn_orient_matrix_UB_31      0.0089927
_diffrn_orient_matrix_UB_32      0.0614468
_diffrn_orient_matrix_UB_33      -0.0204144
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24078
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.65
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        1.04
_exptl_absorpt_coefficient_mu    5.263
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_id
;
;
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00093(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+1.988P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0387
_reflns_number_gt                2143
_reflns_number_total             2364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja078120v-file002.cif
_cod_data_source_block           cmpd2
_cod_database_code               4107301