Highly Efficient Aluminum-Catalyzed Ring-Opening Polymerization of Cyclic Carbonates, Lactones, and Lactides, Including a Unique Crystallographic Snapshot of an Intermediate
Koller, Jürgen; Bergman, Robert G.; Organometallics 30 (2011) 3217–; doi:10.1021/om2003283

data_4064780
_publ_section_title
;
 Highly Efficient Aluminum-Catalyzed Ring-Opening Polymerization of Cyclic
 Carbonates, Lactones, and Lactides, Including a Unique Crystallographic
 Snapshot of an Intermediate
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3217
_journal_paper_doi               10.1021/om2003283
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C21.59 H44.98 Al N4 O3.8 Si2'
_chemical_formula_weight         504.55
_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
_audit_update_record
;
2010-12-07 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.839(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.943(5)
_cell_length_b                   10.526(4)
_cell_length_c                   20.327(7)
_cell_measurement_reflns_used    5661
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     3117.3(19)
_computing_cell_refinement       'Bruker APEX2 v.2009.1'
_computing_data_collection       'Bruker APEX2 v.2009.1'
_computing_data_reduction        'Bruker APEX2 v.2009.1'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \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  0.1032
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25132
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.9882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0616P)^2^+0.4329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                2681
_reflns_number_total             5661
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2003283_si_002.cif
_cod_data_source_block           jk-iii-194
_cod_original_cell_volume        3117.5(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C21.59 H44.98 Al N4 O3.80 Si2'
_cod_database_code               4064780