Robust copper-based cationic metal-organic frameworks for efficient sequestration of perrhenate/pertechnetate.
Wang, Wenchang; Li, Lei; Zhang, Meiyu; Kang, Kang; Xiao, Chengliang; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13529–13539; doi:10.1039/d5dt01471a

data_1575403
_publ_section_title
;
 Robust copper-based cationic metal-organic frameworks for efficient
 sequestration of perrhenate/pertechnetate.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13529
_journal_page_last               13539
_journal_paper_doi               10.1039/d5dt01471a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C114 H84 Cu4 I N24, 1[NO3], 2[NO3]'
_chemical_formula_sum            'C114 H84 Cu4 I N27 O9'
_chemical_formula_weight         2357.14
_space_group_crystal_system      cubic
_space_group_IT_number           201
_space_group_name_Hall           '-P 2ab 2bc 3'
_space_group_name_H-M_alt        'P n -3 :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2h09f8
_audit_creation_date             2025-07-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-04 deposited with the CCDC.	2025-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.0877(5)
_cell_length_b                   17.0877(5)
_cell_length_c                   17.0877(5)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      73.378
_cell_measurement_theta_min      2.249
_cell_volume                     4989.4(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'zju Bruker D8 VENTURE'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38145
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         73.379
_diffrn_reflns_theta_min         3.182
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    6.625
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1093 before and 0.0754 after correction.
The Ratio of minimum to maximum transmission is 0.8884.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.158
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+4.1403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2348
_reflns_number_total             2553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01471a2.cif
_cod_data_source_block           221125_q2_cui_0m
_cod_depositor_comments
'Adding full bibliography for 1575402--1575403.cif.'
_cod_original_cell_volume        4989.4(4)
_cod_original_sg_symbol_H-M      'P n -3'
_cod_database_code               1575403
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.421
_shelx_estimated_absorpt_t_min   0.295
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 316\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
0.32[NO3], 0.68[NO3] per formula unit 
which account for 186 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              54961
_shelx_hkl_checksum              61446
_shelx_fab_checksum              13978
_olex2_submission_special_instructions 'No special instructions were received'