A robust aluminum-octacarboxylate framework with <b>scu</b> topology for selective capture of sulfur dioxide.
Yu, Liang; He, Meng; Yao, Jinze; Xia, Qibin; Yang, Sihai; Li, Jing; Wang, Hao; Chemical science 15 (2024) 8530–8535; doi:10.1039/d4sc01877j

data_1571517
_publ_section_title
;
 A robust aluminum-octacarboxylate framework with <b>scu</b> topology for
 selective capture of sulfur dioxide.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              8530
_journal_page_last               8535
_journal_paper_doi               10.1039/d4sc01877j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C14.50 H7 Al1.50 O8), 5.14(S O2) '
_chemical_formula_sum            'C29 H14 Al3 O26.28 S5.14'
_chemical_formula_weight         1028.65
_chemical_name_mineral           SO2@Al-ettb
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_update_record
;
2023-04-22 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   27.7201(3)
_cell_measurement_temperature    298
_cell_volume                     12677.50(16)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      298
_diffrn_detector                 PSD
_diffrn_measurement_device_type  DLS-i11
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82439
_diffrn_source                   synchrotron
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.073
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        92
_pd_meas_2theta_range_min        2
_pd_meas_scan_method             fixed
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_pd_proc_2theta_range_max        40
_pd_proc_2theta_range_min        2
_pd_proc_ls_background_function  Chebyshev
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        2.02544
_pd_proc_ls_prof_wR_expected     0.28810
_pd_proc_ls_prof_wR_factor       2.88932
_pd_proc_number_of_points        38000
_pd_proc_wavelength              0.82439
_pd_spec_mounting                packed
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   10.02898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     95
_refine_ls_R_factor_all          0.56943
_refine_ls_shift/su_max          0.0333
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d4sc01877j2.cif
_cod_data_source_block           TOPAS_output
_cod_depositor_comments
'Adding full bibliography for 1571517--1571518.cif.'
_cod_original_cell_volume        12677.5(2)
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               1571517