Triptycene as a scaffold in metallocene catalyzed olefin polymerization.
Kulyabin, Pavel S.; Sharikov, Mikhail I.; Izmer, Vyatcheslav V.; Kononovich, Dmitry S.; Goryunov, Georgy P.; Alexeev, Nikita V.; Uborsky, Dmitry V.; Vittoria, Antonio; Antinucci, Giuseppe; Ehm, Christian; Budzelaar, Peter H. M.; Cipullo, Roberta; Busico, Vincenzo; Voskoboynikov, Alexander Z.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9516–9525; doi:10.1039/d4dt01170h

data_7716028
_publ_section_title
;
 Triptycene as a scaffold in metallocene catalyzed olefin polymerization.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9516
_journal_page_last               9525
_journal_paper_doi               10.1039/d4dt01170h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C54 H46 Cl2 Si Zr, 2(C7 H8)'
_chemical_formula_sum            'C68 H62 Cl2 Si Zr'
_chemical_formula_weight         1069.38
_chemical_name_systematic        47diMe56triptZrCl2
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2023-11-15 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                110.9348(10)
_cell_angle_beta                 103.3509(11)
_cell_angle_gamma                96.2143(11)
_cell_formula_units_Z            2
_cell_length_a                   13.3784(7)
_cell_length_b                   14.5841(8)
_cell_length_c                   15.1837(8)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2632.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_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, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_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            53217
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.600
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_exptl_transmission_factor_max   0.931
_exptl_transmission_factor_min   0.901
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.081
_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     652
_refine_ls_number_reflns         14004
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+1.1279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10193
_reflns_number_total             14004
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d4dt01170h4.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7716028.cif.'
_cod_database_code               7716028
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.922
_shelxl_version_number           2014/6
_shelx_res_checksum              53831