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_4325689
_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            'C44 H72 Al2 N2 O4 Si2'
_chemical_formula_weight         803.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.262(9)
_cell_angle_beta                 86.668(9)
_cell_angle_gamma                75.039(9)
_cell_formula_units_Z            2
_cell_length_a                   9.5815(12)
_cell_length_b                   13.506(2)
_cell_length_c                   18.158(3)
_cell_measurement_temperature    110(2)
_cell_volume                     2266.3(6)
_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 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.927
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15570
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         60.23
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.8167
_exptl_absorpt_correction_T_min  0.7858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         6277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0561P)^2^+1.4341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                5419
_reflns_number_total             6277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2008057_si_002_2.cif
_cod_data_source_block           alsiprme2
_cod_original_cell_volume        2266.4(6)
_cod_database_code               4325689