Group 4 metal complexes bearing the aminoborane motif: origin of tandem ring-opening metathesis/vinyl-insertion polymerization
Wang, M.; Xu, G.; Wang, D.; Zou, Y.; Frey, W.; Buchmeiser, M. R.; Polym. Chem. 6 (2015) 3290–; doi:10.1039/C5PY00303B

data_1518879
_publ_section_title
;
 Group 4 metal complexes bearing the aminoborane motif: origin of tandem
 ring-opening metathesis/vinyl-insertion polymerization
;
_journal_issue                   17
_journal_name_full               'Polym. Chem.'
_journal_page_first              3290
_journal_paper_doi               10.1039/C5PY00303B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C40 H47 B Cl2 N2 Si Zr'
_chemical_formula_sum            'C40 H47 B Cl2 N2 Si Zr'
_chemical_formula_weight         756.82
_chemical_name_systematic        'compound Zr-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
;
2015-02-19 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                84.293(3)
_cell_angle_beta                 73.108(3)
_cell_angle_gamma                83.935(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9361(7)
_cell_length_b                   12.4723(8)
_cell_length_c                   15.9000(11)
_cell_measurement_reflns_used    10333
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.05
_cell_volume                     1870.0(2)
_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    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            79591
_diffrn_reflns_theta_full        30.66
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         11477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.9605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                10333
_reflns_number_total             11477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5py00303b2.cif
_cod_data_source_block           buch62
_cod_depositor_comments
'Adding full bibliography for 1518877--1518881.cif.'
_cod_database_code               1518879