Organoaluminium complexes of ortho-, meta-, para-anisidines: synthesis, structural studies and ROP of ε-caprolactone (and rac-lactide)
Li, Yuanzhuo; Zhao, Ke-Qing; Elsegood, Mark R. J.; Prior, Timothy J.; Sun, Xinsen; Mo, Shanyan; Redshaw, Carl; Catalysis Science & Technology 4 (2014) 3025–; doi:10.1039/C4CY00624K

data_1517304
_publ_section_title
;
 Organoaluminium complexes of ortho-, meta-, para-anisidines: synthesis,
 structural studies and ROP of \e-caprolactone (and rac-lactide)
;
_journal_issue                   9
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              3025
_journal_paper_doi               10.1039/C4CY00624K
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety
;
C24 H46 Al4 N2 O2
;
_chemical_formula_sum            'C24 H46 Al4 N2 O2'
_chemical_formula_weight         502.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.037(10)
_cell_angle_beta                 95.097(10)
_cell_angle_gamma                96.205(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3610(9)
_cell_length_b                   10.0951(12)
_cell_length_c                   10.6561(14)
_cell_measurement_reflns_used    5427
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.0
_cell_volume                     761.67(17)
_computing_cell_refinement       'Stoe X-AREA'
_computing_data_collection       'Stoe X-AREA'
_computing_data_reduction        'Stoe X-AREA'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7591
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.9564
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
A face-indexed absorption correction was applied 
using the Tompa method implemented within Stoe X-AREA'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3999
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                2412
_reflns_number_total             3999
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             1516155
_cod_data_source_file            c4cy00624k2.cif
_cod_data_source_block           cr1
_cod_original_cell_volume        761.67(16)
_cod_database_code               1517304