Synthesis and characterization of neutral and cationic aluminum complexes supported by a furfuryl-containing aminophenolate ligand for ring-opening polymerization of ε-caprolactone
Kiriratnikom, Jiraya; Chotchatchawankul, Sucheewin; Haesuwannakij, Setsiri; Kiatisevi, Supavadee; Phomphrai, Khamphee; New Journal of Chemistry 42 (2018) 8374–; doi:10.1039/C8NJ00937F

data_1549212
_publ_section_title
;
 Synthesis and characterization of neutral and cationic aluminum complexes
 supported by a furfuryl-containing aminophenolate ligand for ring-opening
 polymerization of \e-caprolactone
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8374
_journal_paper_doi               10.1039/C8NJ00937F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C25 H33 N O3'
_chemical_formula_sum            'C25 H33 N O3'
_chemical_formula_weight         395.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.468(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.3409(19)
_cell_length_b                   6.4457(6)
_cell_length_c                   38.253(3)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.739
_cell_measurement_theta_min      2.5645
_cell_volume                     4501.7(7)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'Bruker SHELXL (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            30413
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0785
_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^)+(0.0217P)^2^+27.3858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                3527
_reflns_number_total             3850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00937f2.cif
_cod_data_source_block           tBufuranlargecryatal
_cod_depositor_comments
'Adding full bibliography for 1549211--1549214.cif.'
_cod_database_code               1549212
_shelx_res_checksum              1344