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_7123510
_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            'C36 H76 Al Li N2 Si4 Y2'
_chemical_formula_weight         861.08
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-11 deposited with the CCDC.    2019-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.130(2)
_cell_angle_gamma                90
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_cell_length_c                   20.2692(6)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.268
_cell_volume                     4742.3(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Smart APEX II '
_diffrn_measurement_method       omega/phi-scans
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0831
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.454
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  0.7418
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.158
_refine_diff_density_max         1.395
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_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         10444
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+38.1907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8143
_reflns_number_total             10444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02857a2.cif
_cod_data_source_block           2a_neudb156_0m
_cod_database_code               7123510
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.464
_shelx_estimated_absorpt_t_max   0.686
_shelx_res_checksum              42041