High-Melting, Elastic Polypropylene: A One-Pot, One-Catalyst Strategy toward Propylene-Based Thermoplastic Elastomers
Machat, Martin R.; Lanzinger, Dominik; Drees, Markus; Altmann, Philipp J.; Herdtweck, Eberhardt; Rieger, Bernhard; Macromolecules 51 (2018) 914–; doi:10.1021/acs.macromol.7b02679

data_1554172
_publ_section_title
;
 High-Melting, Elastic Polypropylene: A One-Pot, One-Catalyst Strategy
 toward Propylene-Based Thermoplastic Elastomers
;
_journal_issue                   3
_journal_name_full               Macromolecules
_journal_page_first              914
_journal_paper_doi               10.1021/acs.macromol.7b02679
_journal_volume                  51
_journal_year                    2018
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C34 H28 Cl2 Hf'
_chemical_formula_sum            'C34 H28 Cl2 Hf'
_chemical_formula_weight         685.95
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.582(3)
_cell_length_b                   17.782(4)
_cell_length_c                   25.537(6)
_cell_measurement_reflns_used    9554
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.6972
_cell_measurement_theta_min      2.2919
_cell_volume                     5259(2)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            135039
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    4.193
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         4636
_refine_ls_number_restraints     1312
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0418
_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^)+54.0453P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                3372
_reflns_number_total             4636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ma7b02679_si_002.cif
_cod_data_source_block           MacMa25_V
_cod_database_code               1554172
_shelx_res_checksum              83344
_shelx_hkl_checksum              8497