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_1549214
_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         'C30 H44 Al N O4'
_chemical_formula_sum            'C30 H44 Al N O4'
_chemical_formula_weight         509.64
_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
_audit_creation_date             2018-03-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                105.627(16)
_cell_angle_beta                 97.16(2)
_cell_angle_gamma                96.551(13)
_cell_formula_units_Z            2
_cell_length_a                   10.098(5)
_cell_length_b                   10.771(4)
_cell_length_c                   14.599(8)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.74
_cell_measurement_theta_min      2.33
_cell_volume                     1499.0(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74896
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         2.715
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.7113
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7430
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0643P)^2^+0.9082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6532
_reflns_number_total             7430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00937f2.cif
_cod_data_source_block           complex3_AlOt-BuMe
_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 

 Adding full bibliography for 1549211--1549214.cif.
;
_cod_original_cell_volume        1499.1(12)
_cod_database_code               1549214
_shelx_estimated_absorpt_t_max   0.7457
_shelx_estimated_absorpt_t_min   0.7113
_olex2_refinement_description
;
1. Shared sites
{H14G, H14F}
2. Others
 Fixed Uiso: H1A(0.053) H1B(0.053) H1C(0.053) H4(0.028) H6(0.026) H8A(0.025)
 H8B(0.025) H10A(0.056) H10B(0.056) H10C(0.056) H11A(0.06) H11B(0.06)
 H11C(0.06) H12A(0.058) H12B(0.058) H12C(0.058) H14A(0.054) H14B(0.054)
 H14C(0.054) H15A(0.054) H15B(0.054) H15C(0.054) H16A(0.054) H16B(0.054)
 H16C(0.054) H17A(0.027) H17B(0.027) H19(0.045) H20(0.053) H21(0.054)
 H22A(0.027) H22B(0.027) H24(0.037) H25(0.043) H26(0.043) H28A(0.061)
 H28B(0.061) H28C(0.061) H29A(0.071) H29B(0.071) H29C(0.071) H30A(0.068)
 H30B(0.068) H30C(0.068) H14D(0.055) H14E(0.055) H14F(0.055) H15D(0.054)
 H15E(0.054) H15F(0.054) H16D(0.053) H16E(0.053) H16F(0.053) H14G(0.053)
 H14H(0.053) H14I(0.053) H16G(0.053) H16H(0.053) H16I(0.053) H15G(0.054)
 H15H(0.054) H15I(0.054)
 Fixed X: H1A(0.8631) H1B(0.8404) H1C(0.9619) H4(0.2088) H6(0.4247)
 H8A(0.6009) H8B(0.6172) H10A(0.5536) H10B(0.455) H10C(0.4712) H11A(0.262)
 H11B(0.3253) H11C(0.422) H12A(0.2235) H12B(0.2086) H12C(0.1422) H14A(0.224)
 H14B(0.3549) H14C(0.3278) H15A(0.0914) H15B(0.1011) H15C(0.2286) H16A(0.12)
 H16B(0.0415) H16C(0.0204) H17A(0.7236) H17B(0.8777) H19(0.5956) H20(0.6575)
 H21(0.8599) H22A(0.8306) H22B(0.8545) H24(1.0453) H25(1.28) H26(1.2737)
 H28A(0.8873) H28B(0.8103) H28C(0.915) H29A(0.7393) H29B(0.6311) H29C(0.598)
 H30A(0.5503) H30B(0.5882) H30C(0.6639) H14D(0.192) H14E(0.3419) H14F(0.2713)
 H15D(0.1044) H15E(0.1439) H15F(0.2579) H16D(0.0645) H16E(0.0284) H16F(-0.0087)
 H14G(0.2744) H14H(0.1548) H14I(0.1212) H16G(0.0328) H16H(0.0566) H16I(-0.0123)
 H15G(0.1543) H15H(0.2503) H15I(0.311)
 Fixed Y: H1A(0.8136) H1B(0.6611) H1C(0.7217) H4(0.429) H6(0.2645) H8A(0.5263)
 H8B(0.3778) H10A(0.7219) H10B(0.7792) H10C(0.6282) H11A(0.7683) H11B(0.8634)
 H11C(0.8122) H12A(0.5666) H12B(0.7179) H12C(0.6212) H14A(0.0023) H14B(0.0748)
 H14C(0.1106) H15A(0.0703) H15B(0.22) H15C(0.146) H16A(0.2071) H16B(0.2761)
 H16C(0.1203) H17A(0.4276) H17B(0.4426) H19(0.178) H20(-0.0258) H21(0.0453)
 H22A(0.5676) H22B(0.4231) H24(0.7622) H25(0.737) H26(0.5063) H28A(0.8797)
 H28B(1.0035) H28C(0.9932) H29A(1.0208) H29B(1.0308) H29C(0.9248) H30A(0.7511)
 H30B(0.8541) H30C(0.7295) H14D(0.0256) H14E(0.0871) H14F(0.1479) H15D(0.0548)
 H15E(0.1938) H15F(0.1052) H16D(0.253) H16E(0.2937) H16F(0.1451) H14G(0.1401)
 H14H(0.2245) H14I(0.075) H16G(0.2984) H16H(0.264) H16I(0.1527) H15G(0.0187)
 H15H(0.1214) H15I(0.0564)
 Fixed Z: H1A(0.2133) H1B(0.1574) H1C(0.2457) H4(0.0743) H6(0.2479)
 H8A(0.4009) H8B(0.3538) H10A(0.1109) H10B(0.0435) H10C(0.0106) H11A(0.2318)
 H11B(0.1757) H11C(0.2483) H12A(-0.0105) H12B(0.0217) H12C(0.0754) H14A(0.0351)
 H14B(0.113) H14C(0.0135) H15A(0.1705) H15B(0.2308) H15C(0.24) H16A(-0.0196)
 H16B(0.0641) H16C(0.0241) H17A(0.1744) H17B(0.2223) H19(0.1253) H20(0.1724)
 H21(0.2933) H22A(0.4661) H22B(0.414) H24(0.4684) H25(0.4233) H26(0.3384)
 H28A(0.6068) H28B(0.6312) H28C(0.5568) H29A(0.432) H29B(0.5039) H29C(0.4003)
 H30A(0.4799) H30B(0.5847) H30C(0.5585) H14D(0.0087) H14E(0.0639) H14F(-0.0146)
 H15D(0.1658) H15E(0.2453) H15F(0.2173) H16D(0.0137) H16E(0.1204) H16F(0.0553)
 H14G(-0.0151) H14H(-0.0215) H14I(-0.0232) H16G(0.1018) H16H(0.202)
 H16I(0.1056) H15G(0.1325) H15H(0.2231) H15I(0.1285)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'