Tailored nanoporous composite of a bimetallic Zn-based MOF featuring two rare-metal geometries for organic dye sequestration: a mechanistic and kinetic insight into wastewater remediation
Zeeshan, Mohd; Khan, Mohammad Yasir; Shahid, M.; Khalid Parvez, Mohammad; Li, Xiang; CrystEngComm 27 (2025) 5989–6008; doi:10.1039/D5CE00684H

data_7250750
_publ_section_title
;
 Tailored nanoporous composite of a bimetallic Zn-based MOF featuring two
 rare-metal geometries for organic dye sequestration: a mechanistic and
 kinetic insight into wastewater remediation
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5989
_journal_page_last               6008
_journal_paper_doi               10.1039/D5CE00684H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '0.25(C128 H64 O64 Zn12), 2(C2 H8 N)'
_chemical_formula_sum            'C36 H32 N2 O16 Zn3'
_chemical_formula_weight         944.85
_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             2025-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-04-09 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.296(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.015(2)
_cell_length_b                   9.7380(6)
_cell_length_c                   18.1598(10)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.88
_cell_volume                     5813.5(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9973
_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  0.0649
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45117
_diffrn_reflns_theta_full        25.0474
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1389 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.7677.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.0794
_exptl_crystal_description       block
_exptl_crystal_F_000             1924.7459
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.1658
_refine_diff_density_min         -0.5691
_refine_diff_density_rms         0.1246
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             9.3370
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0427
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0427
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.0086
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+49.2799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              39
_reflns_limit_h_min              -39
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4657
_reflns_number_total             5145
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ce00684h2.cif
_cod_data_source_block           Z_51D_a
_cod_depositor_comments          'Adding full bibliography for 7250750.cif.'
_cod_database_code               7250750
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C3(H3), C4(H4), C11(H11), C12(H12), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c)
;
_olex2_submission_special_instructions 'No special instructions were received'