A Zn-based MOF with honeycomb topology for highly efficient iodine uptake from vapor and liquid phases: synthesis, crystal structure, topology and dual-phase sorption performance
Vakil, Farhat; Aldauij, Omar K.; Afzal, Asif; Kumar, Manjeet; Ansari, Azaj; Shahid, M.; Abdelrahman, Ehab A.; CrystEngComm 28 (2026) 1147–1162; doi:10.1039/D6CE00010J

data_7251510
_publ_section_title
;
 A Zn-based MOF with honeycomb topology for highly efficient iodine uptake
 from vapor and liquid phases: synthesis, crystal structure, topology and
 dual-phase sorption performance
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1147
_journal_page_last               1162
_journal_paper_doi               10.1039/D6CE00010J
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C5 H5 O6 Zn'
_chemical_formula_sum            'C5 H5 O6 Zn'
_chemical_formula_weight         226.487
_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_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-09-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2025-12-06 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.052(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2167(9)
_cell_length_b                   16.333(3)
_cell_length_c                   8.1547(13)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_volume                     688.0(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.9968
_diffrn_reflns_Laue_measured_fraction_max 0.9965
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15769
_diffrn_reflns_point_group_measured_fraction_full 0.9968
_diffrn_reflns_point_group_measured_fraction_max 0.9965
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         4.14
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.557
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0990 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.7193.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_description       block
_exptl_crystal_F_000             453.647
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.8357
_refine_diff_density_min         -0.9515
_refine_diff_density_rms         0.1086
_refine_ls_d_res_high            0.7485
_refine_ls_d_res_low             4.9249
_refine_ls_extinction_coef       0.082(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0535
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0535
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.0015
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+1.0709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0594
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              5
_reflns_limit_h_min              -6
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -4
_reflns_number_gt                1593
_reflns_number_total             1699
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6ce00010j2.cif
_cod_data_source_block           AF33_0m_a
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7251510
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5a,H5b), O6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'