Four-fold increase in epoxide polymerization rate with change of alkyl-substitution on mono-µ-oxo-dialuminum initiators
Ferrier, Robert; Imbrogno, Jennifer; Rodriguez, Christina; Chwatko, Malgorzata; Meyer, Paul William; Lynd, Nathaniel A.; Polym. Chem.  (2017) –; doi:10.1039/C7PY00894E

data_1546359
_publ_section_title
;
 Four-fold increase in epoxide polymerization rate with change of
 alkyl-substitution on mono-&#x00B5;-oxo-dialuminum initiators
;
_journal_name_full               'Polym. Chem.'
_journal_paper_doi               10.1039/C7PY00894E
_journal_year                    2017
_chemical_formula_moiety         'C16 H18 N O, 2 Al, 5 C4 H9'
_chemical_formula_sum            'C36 H63 Al2 N O'
_chemical_formula_weight         579.83
_chemical_name_common            isobutyl-TAxEDA
_chemical_name_systematic
'tri(isobutyl)aluminum adduct of (2-dibenzylamino)ethoxy-di(isobutyl)aluminum'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-05-28 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.776(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   13.038(3)
_cell_length_c                   28.359(6)
_cell_measurement_reflns_used    7378
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.15
_cell_volume                     7319(3)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'SHELXL-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

Sheldrick, G. M. (2015).  SHELXT.  Acta Cryst. A71, 3-8.

;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.121
_diffrn_reflns_theta_max         25.121
_diffrn_reflns_theta_min         2.191
_diffrn_source                   'sealed fine focus tube'
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS. G. M. Sheldrick.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2560
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13049
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+23.1840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8968
_reflns_number_total             13049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7py00894e2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        7318(3)
_cod_database_code               1546359
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              90652