Preparation and Characterization of Aluminum Alkoxides Coordinated on salen-Type Ligands: Highly Stereoselective Ring-Opening Polymerization ofrac-Lactide
Chen, Hsiao-Li; Dutta, Saikat; Huang, Pei-Ying; Lin, Chu-Chieh; Organometallics 31 (2012) 2016–; doi:10.1021/om201281w

data_4076524
_publ_section_title
;
 Preparation and Characterization of Aluminum Alkoxides Coordinated on
 salen-Type Ligands: Highly Stereoselective Ring-Opening Polymerization
 ofrac-Lactide
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              2016
_journal_paper_doi               10.1021/om201281w
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C66 H86 Al2 N2 O2'
_chemical_formula_weight         993.33
_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                79.073(3)
_cell_angle_beta                 77.391(3)
_cell_angle_gamma                86.618(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1106(4)
_cell_length_b                   13.2675(4)
_cell_length_c                   19.3795(6)
_cell_measurement_reflns_used    13414
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.99630
_cell_volume                     2983.15(17)
_computing_cell_refinement       'Xcalibur, Sapphire3, Gemini'
_computing_data_collection       'Xcalibur, Sapphire3, Gemini'
_computing_data_reduction        'Xcalibur, Sapphire3, Gemini'
_computing_molecular_graphics    'Xcalibur, Sapphire3, Gemini'
_computing_publication_material  'Xcalibur, Sapphire3, Gemini'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21378
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99630
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         11100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                8594
_reflns_number_total             11100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201281w_si_001.cif
_cod_data_source_block           6'
_cod_original_cell_volume        2983.15(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076524