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_7047211
_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         'C84 H100 Al2 N4 O4, C7 H8'
_chemical_formula_sum            'C91 H108 Al2 N4 O4'
_chemical_formula_weight         1375.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc204vtv
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-08-02 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.089(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.9390(17)
_cell_length_b                   27.8380(16)
_cell_length_c                   23.6342(13)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.76
_cell_measurement_theta_min      3.22
_cell_volume                     18038.7(18)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.1222
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            88917
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.104
_diffrn_reflns_theta_min         2.750
_diffrn_source                   'Cu-ImuS microfocus tube'
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_description       plate
_exptl_crystal_F_000             5920
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
 The residual electron density was assigned to four molecules of
 the toluene solvent [896/4 = 224 e per asymmetric unit; four
 molecules of C7H8 would give 200e].
;
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.357
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(14)
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.503
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         28859
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.503
_refine_ls_R_factor_all          0.2097
_refine_ls_R_factor_gt           0.1809
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4239
_refine_ls_wR_factor_ref         0.4421
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                17825
_reflns_number_total             28859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02614a3.cif
_cod_data_source_block           sdok160923
_cod_depositor_comments
'Adding full bibliography for 7047211--7047213.cif.'
_cod_database_code               7047211
_shelxl_version_number           2013-4
_shelx_res_checksum              89923