Pentadienyl migration and abstraction in yttrium aluminabenzene complexes including a single-component catalyst for isoprene polymerization
Barisic, Damir; Lebon, Jakob; Maichle-moessmer, Caecilia; Anwander, Reiner; Chemical Communications  (2019) –; doi:10.1039/C9CC02857A

data_7123511
_publ_section_title
;
 Pentadienyl migration and abstraction in yttrium aluminabenzene complexes
 including a single-component catalyst for isoprene polymerization
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02857A
_journal_year                    2019
_chemical_formula_sum            'C31 H61 Al N Si2 Y'
_chemical_formula_weight         619.87
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2019-04-11 deposited with the CCDC.    2019-05-22 downloaded from the CCDC.
;
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_cell_volume                     7225.3(3)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
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_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Smart APEX II '
_diffrn_measurement_method       omega/phi-scans
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
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_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         1.546
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.7060
_exptl_absorpt_correction_T_min  0.2990
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       plate
_exptl_crystal_F_000             2672
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_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.484
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_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         19398
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0359P)^2^+4.2405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14731
_reflns_number_total             19398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02857a2.cif
_cod_data_source_block           2_db156b_0m_a
_cod_database_code               7123511
_shelx_estimated_absorpt_t_min   0.613
_shelx_estimated_absorpt_t_max   0.883
_shelxl_version_number           2013-3
_shelx_res_checksum              29543