Tandem vinyl insertion-/ring-opening metathesis copolymerization with ansa-6-[2-(dimesitylboryl)-phenyl]pyrid-2-ylamido zirconium complexes: role of trialkylaluminum and MAO
Wang, Min; Wang, Dongren; Widmann, Laura; Frey, Wolfgang; Buchmeiser, Michael R.; Polym. Chem. 7 (2016) 1987–; doi:10.1039/C6PY00078A

data_1542438
_publ_section_title
;
 Tandem vinyl insertion-/ring-opening metathesis copolymerization with
 ansa-6-[2-(dimesitylboryl)-phenyl]pyrid-2-ylamido zirconium complexes:
 role of trialkylaluminum and MAO
;
_journal_issue                   10
_journal_name_full               'Polym. Chem.'
_journal_page_first              1987
_journal_paper_doi               10.1039/C6PY00078A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C48 H69 B N2 Si3 Zr, 0.5(C4 H10 O)'
_chemical_formula_sum            'C50 H74 B N2 O0.5 Si3 Zr'
_chemical_formula_weight         897.41
_chemical_name_systematic
; 
 'LZr(CH2SiMe3)2' 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-07 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                89.308(2)
_cell_angle_beta                 82.967(2)
_cell_angle_gamma                77.549(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1492(5)
_cell_length_b                   11.3188(5)
_cell_length_c                   20.2772(9)
_cell_measurement_reflns_used    12521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      1.84
_cell_volume                     2479.64(19)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTLL-Plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61402
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         15077
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.6340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                12521
_reflns_number_total             15077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6py00078a2.cif
_cod_data_source_block           buch108
_cod_depositor_comments
'Adding full bibliography for 1542436--1542438.cif.'
_cod_original_formula_sum        'C50 H74 B N2 O0.50 Si3 Zr'
_cod_database_code               1542438