Investigation of the dinuclear effect of aluminum complexes in the ring-opening polymerization of ε-caprolactone
Hsu, Chiao-Yin; Tseng, Hsi-Ching; Vandavasi, Jaya Kishore; Lu, Wei-Yi; Wang, Li-Fang; Chiang, Michael Y.; Lai, Yi-Chun; Chen, Hsing-Yin; Chen, Hsuan-Ying; RSC Adv. 7 (2017) 18851–; doi:10.1039/C7RA02136D

data_7227942
_publ_section_title
;
 Investigation of the dinuclear effect of aluminum complexes in the
 ring-opening polymerization of \e-caprolactone
;
_journal_issue                   31
_journal_name_full               'RSC Adv.'
_journal_page_first              18851
_journal_paper_doi               10.1039/C7RA02136D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C24 H32 Al Cl N2 O'
_chemical_formula_sum            'C24 H32 Al Cl N2 O'
_chemical_formula_weight         426.95
_chemical_name_common            alonnphcl
_chemical_name_systematic        LBu-AlMe2
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1ls3q6
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-01 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8060(4)
_cell_length_b                   13.3430(4)
_cell_length_c                   15.4244(5)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.393
_cell_measurement_theta_min      3.452
_cell_volume                     2429.25(14)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62348
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       crystal
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0676P)^2^+1.5758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                4069
_reflns_number_total             4976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra02136d2.cif
_cod_data_source_block           alonnphcl
_cod_original_sg_symbol_H-M      'P 2 1 /n'
_cod_database_code               7227942