Aluminium complexes containing salicylbenzothiazole ligands and their application in the ring-opening polymerisation of rac-lactide and ε-caprolactone
Nakonkhet, Chutakan; Nanok, Tanin; Wattanathana, Worawat; Chuawong, Pitak; Hormnirun, Pimpa; Dalton Trans.  (2017) –; doi:10.1039/C7DT02435E

data_7043719
_publ_section_title
;
 Aluminium complexes containing salicylbenzothiazole ligands and their
 application in the ring-opening polymerisation of rac-lactide and
 \e-caprolactone
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02435E
_journal_year                    2017
_chemical_formula_moiety         'C23 H30 Al N O S'
_chemical_formula_sum            'C23 H30 Al N O S'
_chemical_formula_weight         395.52
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-05-20 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                105.3540(10)
_cell_angle_beta                 90.0430(10)
_cell_angle_gamma                98.6420(10)
_cell_formula_units_Z            4
_cell_length_a                   10.4459(2)
_cell_length_b                   11.9742(3)
_cell_length_c                   18.4351(4)
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.62
_cell_measurement_theta_min      4.01
_cell_volume                     2196.35(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35972
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.635
_diffrn_reflns_theta_min         3.876
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0696 before and 0.0399 after correction. The Ratio of minimum to maximum transmission is 0.9342. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.8616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8427
_reflns_number_total             8865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02435e2.cif
_cod_data_source_block           5a5a_0m_a
_cod_original_cell_volume        2196.35(8)
_cod_database_code               7043719
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C28(H28), C26(H26), C3(H3), C9(H9), C10(H10), C12(H12), C11(H11),
 C33(H33), C32(H32), C35(H35), C34(H34)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C15(H15A,H15B,H15C), C42(H42A,H42B,H42C), C46(H46A,
 H46B,H46C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C),
 C44(H44A,H44B,H44C), C39(H39A,H39B,H39C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'