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_1554173
_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         'C25 H20 Cl2 Hf'
_chemical_formula_sum            'C25 H20 Cl2 Hf'
_chemical_formula_weight         569.80
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 100.805(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7645(5)
_cell_length_b                   14.7201(7)
_cell_length_c                   13.8849(8)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.7310
_cell_measurement_theta_min      2.3558
_cell_volume                     1960.36(18)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0193
_diffrn_reflns_av_unetI/netI     0.0073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60935
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    5.602
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.617
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0127
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0041P)^2^+3.2548P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0260
_refine_ls_wR_factor_ref         0.0262
_reflns_number_gt                3369
_reflns_number_total             3461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ma7b02679_si_002.cif
_cod_data_source_block           MacMa26_II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1554173
_shelx_res_checksum              45589
_shelx_hkl_checksum              74509