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_7123513
_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            'C39 H77 Al N O2 Si2 Y'
_chemical_formula_weight         764.08
_chemical_properties_physical    Air-sensitive,Moisture-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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                97.74(2)
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_cell_angle_gamma                107.16(2)
_cell_formula_units_Z            2
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_cell_length_b                   14.892(9)
_cell_length_c                   16.656(5)
_cell_measurement_reflns_used    9484
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.3683
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_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
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_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
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_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_min         1.257
_diffrn_source                   'ImuS-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       block
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_refine_ls_R_factor_gt           0.0265
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.7728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10199
_reflns_number_total             10987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02857a2.cif
_cod_data_source_block           3_Mulmo_db156c_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2217.1(17)
_cod_database_code               7123513
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.601
_shelx_estimated_absorpt_t_max   0.744
_shelx_res_checksum              10189