Ultramicroporous Al(III) MOFs with selective CO<sub>2</sub> adsorption, acid resistance, and efficient Cr(VI) sorption properties.
Evangelou, Dimitrios A.; Makri, Eleni C.; Pliatsios, Nikolaos; Vamvasakis, Ioannis; Buchsteiner, Emilia; Oikonomopoulos, Panagiotis; Armatas, Gerasimos S.; Papaefstathiou, Giannis S.; Lazarides, Theodore; Manos, Manolis J.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13658–13671; doi:10.1039/d5dt01717c

data_7719281
_publ_section_title
;
 Ultramicroporous Al(III) MOFs with selective CO<sub>2</sub> adsorption,
 acid resistance, and efficient Cr(VI) sorption properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13658
_journal_page_last               13671
_journal_paper_doi               10.1039/d5dt01717c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C8 H5 Al N O5'
_chemical_formula_weight         218.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-05-15 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.54(9)
_cell_length_b                   6.77(10)
_cell_length_c                   12.74(15)
_cell_measurement_temperature    175(2)
_cell_volume                     1513(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'XtaLAB Synergy-ED, HyPix-ED, electron source at 200keV'
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.2019
_diffrn_reflns_av_unetI/netI     0.1190
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15324
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         1.202
_diffrn_reflns_theta_min         0.070
_diffrn_source                   'electron diffractometer'
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_F_000             0
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       813(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.605
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1990
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.613
_refine_ls_R_factor_all          0.2564
_refine_ls_R_factor_gt           0.2123
_refine_ls_shift/su_max          0.621
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4827
_refine_ls_wR_factor_ref         0.5059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1170
_reflns_number_total             2018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01717c2.cif
_cod_data_source_block           MTVMOF1
_cod_depositor_comments          'Adding full bibliography for 7719281.cif.'
_cod_original_cell_volume        1513(30)
_cod_database_code               7719281
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              61221
_shelx_hkl_checksum              1810