The ring-opening polymerization of ε-caprolactone andl-lactide using aluminum complexes bearing benzothiazole ligands as catalysts
Huang, Yen-Tzu; Wang, Wei-Chu; Hsu, Chun-Pin; Lu, Wei-Yi; Chuang, Wan-Jung; Chiang, Michael Y.; Lai, Yi-Chun; Chen, Hsuan-Ying; Polym. Chem. 7 (2016) 4367–; doi:10.1039/C6PY00569A

data_1543386
_publ_section_title
;
 The ring-opening polymerization of \e-caprolactone andl-lactide using
 aluminum complexes bearing benzothiazole ligands as catalysts
;
_journal_issue                   26
_journal_name_full               'Polym. Chem.'
_journal_page_first              4367
_journal_paper_doi               10.1039/C6PY00569A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C17 H20 Al N S'
_chemical_formula_sum            'C17 H20 Al N S'
_chemical_formula_weight         297.38
_chemical_name_common            alnsphme
_chemical_name_systematic        LHMeALMe3
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_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
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_audit_block_doi                 10.5517/cc1j79tw
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-17 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                63.422(6)
_cell_angle_beta                 72.126(6)
_cell_angle_gamma                72.803(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4807(5)
_cell_length_b                   10.2653(5)
_cell_length_c                   11.1798(7)
_cell_measurement_reflns_used    3138
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1020
_cell_measurement_theta_min      3.6000
_cell_volume                     813.96(9)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8139
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       crystal
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0623P)^2^+0.6273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                2687
_reflns_number_total             3201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6py00569a2.cif
_cod_data_source_block           alnsphme
_cod_depositor_comments
'Adding full bibliography for 1543385--1543388.cif.'
_cod_original_cell_volume        813.96(8)
_cod_database_code               1543386