#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:24:40 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302644 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/92/7719281.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719281
loop_
_publ_author_name
'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.'
_publ_section_title
;
 Ultramicroporous Al(III) MOFs with selective CO₂ 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 0.500000 0.500000 0.500000 0.0135(7) Uani 1 4 d S T P . .
O1 O 0.500000 0.250000 0.5648(4) 0.0142(9) Uani 1 4 d DS T P . .
O2 O 0.58061(16) 0.5832(4) 0.5969(3) 0.0364(10) Uani 1 1 d . . . . .
C1 C 0.6081(3) 0.750000 0.6242(5) 0.0298(14) Uani 1 2 d S T P . .
C2 C 0.6819(3) 0.750000 0.6876(7) 0.0425(19) Uani 1 2 d DS T P . .
C3 C 0.7152(4) 0.9210(6) 0.7196(9) 0.143(6) Uani 1 1 d D . . . .
N1 N 0.6827(13) 1.1077(13) 0.695(2) 0.29(4) Uani 0.25 1 d D U P . .
H1 H 0.500000 0.250000 0.640(4) 0.082(19) Uiso 1 4 d DS . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al O1 180.0 9_666 . ?
O1 Al O2 89.0(6) 9_666 9_666 ?
O1 Al O2 91.0(6) . 9_666 ?
O1 Al O2 91.0(6) 9_666 12_655 ?
O1 Al O2 89.0(6) . 12_655 ?
O2 Al O2 87.7(7) 9_666 12_655 ?
O1 Al O2 89.0(6) 9_666 4_566 ?
O1 Al O2 91.0(6) . 4_566 ?
O2 Al O2 92.3(7) 9_666 4_566 ?
O2 Al O2 180.0 12_655 4_566 ?
O1 Al O2 91.0(6) 9_666 . ?
O1 Al O2 89.0(6) . . ?
O2 Al O2 180.00(19) 9_666 . ?
O2 Al O2 92.3(7) 12_655 . ?
O2 Al O2 87.7(7) 4_566 . ?
Al O1 Al 128.0(9) 2_655 . ?
C1 O2 Al 134.3(3) . . ?
O2 C1 O2 124.5(8) . 11_575 ?
O2 C1 C2 117.7(4) . . ?
O2 C1 C2 117.7(4) 11_575 . ?
C3 C2 C3 116.8(9) . 11_575 ?
C3 C2 C1 121.5(5) . . ?
C3 C2 C1 121.5(5) 11_575 . ?
C2 C3 C3 121.5(5) . 7_646 ?
C2 C3 N1 121.3(11) . . ?
C3 C3 N1 117.1(8) 7_646 . ?
C3 N1 N1 152.8(8) . 11_585 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al O1 1.88(2) 9_666 ?
Al O1 1.88(2) . ?
Al O2 1.960(11) 9_666 ?
Al O2 1.960(11) 12_655 ?
Al O2 1.960(11) 4_566 ?
Al O2 1.960(11) . ?
O2 C1 1.277(15) . ?
C1 C2 1.525(10) . ?
C2 C3 1.360(15) . ?
C2 C3 1.360(15) 11_575 ?
C3 C3 1.445(12) 7_646 ?
C3 N1 1.422(18) . ?
N1 N1 1.93(3) 11_585 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al O1 Al 46.2(3) 9_666 . . 2_655 ?
O2 Al O1 Al 133.8(3) 12_655 . . 2_655 ?
O2 Al O1 Al -46.2(3) 4_566 . . 2_655 ?
O2 Al O1 Al -133.8(3) . . . 2_655 ?
Al O2 C1 O2 7.1(11) . . . 11_575 ?
Al O2 C1 C2 -168.6(5) . . . . ?
O2 C1 C2 C3 179.7(8) . . . . ?
O2 C1 C2 C3 3.7(12) 11_575 . . . ?
O2 C1 C2 C3 -3.7(12) . . . 11_575 ?
O2 C1 C2 C3 -179.7(8) 11_575 . . 11_575 ?
C3 C2 C3 C3 3(2) 11_575 . . 7_646 ?
C1 C2 C3 C3 179.5(13) . . . 7_646 ?
C3 C2 C3 N1 -176.7(17) 11_575 . . . ?
C1 C2 C3 N1 0.00(14) . . . . ?
C2 C3 N1 N1 -176(2) . . . 11_585 ?
C3 C3 N1 N1 4.3(19) 7_646 . . 11_585 ?
