Ring-Opening Polymerization of Cyclic Esters and Trimethylene Carbonate Catalyzed by Aluminum Half-Salen Complexes
Donald J. Darensbourg; Osit Karroonnirun; Stephanie J. Wilson; Inorganic Chemistry 50 (2011) 6775–6787; doi:10.1021/ic2008057

data_4325693
_publ_section_title
;
 Ring-Opening Polymerization of Cyclic Esters and Trimethylene Carbonate
 Catalyzed by Aluminum Half-Salen Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6775
_journal_page_last               6787
_journal_paper_doi               10.1021/ic2008057
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C42 H48 Al2 N2 O8'
_chemical_formula_weight         762.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.586(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.036(2)
_cell_length_b                   13.6282(14)
_cell_length_c                   17.6152(19)
_cell_measurement_reflns_used    986
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      59.76
_cell_measurement_theta_min      4.44
_cell_volume                     4778.2(9)
_computing_cell_refinement
;
 CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003)
;
_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37179
_diffrn_reflns_theta_full        60.14
_diffrn_reflns_theta_max         60.14
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.8740
_exptl_absorpt_correction_T_min  0.8515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs; (Sheldrick, 2006)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      1.060
_exptl_crystal_description       Block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+26.5818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                5899
_reflns_number_total             7055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2008057_si_002_6.cif
_cod_data_source_block           monosecond
_cod_database_code               4325693