Low valent Al(ii)-Al(ii) catalysts as highly active ε-caprolactone polymerization catalysts: indication of metal cooperativity through DFT studies.
Kazarina, Olga V.; Gourlaouen, Christophe; Karmazin, Lydia; Morozov, Alexander G.; Fedushkin, Igor L.; Dagorne, Samuel; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13800–13808; doi:10.1039/c8dt02614a

data_7047213
_publ_section_title
;
 Low valent Al(ii)-Al(ii) catalysts as highly active \e-caprolactone
 polymerization catalysts: indication of metal cooperativity through DFT
 studies.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13800
_journal_page_last               13808
_journal_paper_doi               10.1039/c8dt02614a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C40 H50 Al N3 O'
_chemical_formula_sum            'C40 H50 Al N3 O'
_chemical_formula_weight         615.81
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-06-26 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   28.1828(15)
_cell_length_c                   11.4507(6)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.76
_cell_volume                     3821.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.028
_diffrn_reflns_theta_min         1.445
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6511
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_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.070
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_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
 The residual electron density was assigned to half a molecule of the
 diethyl ether solvent [65/4 = 16 e per asymmetric unit; half a molecule
 of C4H10O would give 21e].
;
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+2.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
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_reflns_Friedel_coverage         0.000
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_reflns_number_total             9241
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           sdok161108
_cod_depositor_comments
'Adding full bibliography for 7047211--7047213.cif.'
_cod_database_code               7047213
_shelxl_version_number           2013-4
_shelx_res_checksum              31453