Fabrication of a 3D Sr-based metal–organic framework bearing ant topology for highly efficient iodine capture in solution and vapor phases
Hayat, Mohd Umar; Khalid, Mohd; Kamal, Samrah; Shahid, M.; Ahmad, Musheer; CrystEngComm 27 (2025) 6639–6651; doi:10.1039/D5CE00539F

data_7250817
_publ_section_title
;
 Fabrication of a 3D Sr-based metal--organic framework bearing ant
 topology for highly efficient iodine capture in solution and vapor phases
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              6639
_journal_page_last               6651
_journal_paper_doi               10.1039/D5CE00539F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '0.25(C56 H32 N8 O32 Sr4)'
_chemical_formula_sum            'C14 H8 N2 O8 Sr'
_chemical_formula_weight         419.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-04-07 deposited with the CCDC.	2025-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.610(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7628(6)
_cell_length_b                   11.1236(4)
_cell_length_c                   8.4309(3)
_cell_measurement_reflns_used    3122
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5110
_cell_measurement_theta_min      2.6017
_cell_volume                     1457.52(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9578
_diffrn_measured_fraction_theta_max 0.9578
_diffrn_measurement_device_type
'CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10838
_diffrn_reflns_theta_full        27.3404
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    3.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.9132
_exptl_crystal_description       block
_exptl_crystal_F_000             826.2066
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.5998
_refine_diff_density_min         -0.5879
_refine_diff_density_rms         0.1183
_refine_ls_d_res_high            0.7737
_refine_ls_d_res_low             9.0455
_refine_ls_goodness_of_fit_ref   1.0325
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0325
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+1.0053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0730
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1323
_reflns_number_total             1589
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ce00539f2.cif
_cod_data_source_block           UH3-130
_cod_depositor_comments          'Adding full bibliography for 7250817.cif.'
_cod_original_cell_volume        1457.52(10)
_cod_database_code               7250817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C3(H3a)
;
_olex2_submission_special_instructions 'No special instructions were received'