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_7047212
_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         'C80 H92 Al2 N4 O6'
_chemical_formula_sum            'C80 H92 Al2 N4 O6'
_chemical_formula_weight         1259.53
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-01 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4001(17)
_cell_length_b                   23.3701(18)
_cell_length_c                   16.1214(13)
_cell_measurement_reflns_used    8340
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.65
_cell_volume                     7685.9(11)
_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'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73164
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.042
_diffrn_reflns_theta_min         1.325
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       plate
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
 The residual electron density was assigned to half a molecule
 of the toluene solvent [222/8 = 28 e per asymmetric unit;
 half a molecule of C7H8 would give 25e].
;
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         9305
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0742
_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^)+(0.0566P)^2^+7.1611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6212
_reflns_number_total             9305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02614a3.cif
_cod_data_source_block           sdok160526
_cod_depositor_comments
'Adding full bibliography for 7047211--7047213.cif.'
_cod_database_code               7047212
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.987
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              30670
_shelx_fab_checksum              27767