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_1549211
_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         'C27 H38 Al N O3'
_chemical_formula_sum            'C27 H38 Al N O3'
_chemical_formula_weight         451.56
_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_update_record
;
2018-03-20 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.811(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.288(10)
_cell_length_b                   10.071(5)
_cell_length_c                   26.440(13)
_cell_measurement_reflns_used    9183
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.9812
_cell_measurement_theta_min      2.3172
_cell_volume                     5225(4)
_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    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1482
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            311773
_diffrn_reflns_theta_full        35.58
_diffrn_reflns_theta_max         35.58
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_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    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         23962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+0.9523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                17523
_reflns_number_total             23962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00937f2.cif
_cod_data_source_block           "'complex1_AlMe2t-Bu'"
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2019-02-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1549211--1549214.cif.
;
_cod_original_cell_volume        5225.(4)
_cod_original_formula_moiety     'C54 H76 Al2 N2 O6'
_cod_original_formula_sum        'C54 H76 Al2 N2 O6'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     903.12
_cod_database_code               1549211
_shelx_res_checksum              88339