A porous anionic zinc(ii) metal–organic framework for gas adsorption, selective uptake of dyes and sensing of Fe3+ by Tb3+ ion encapsulation
Liang, Yu-Jie; Yao, Jun; Deng, Min; Liu, Yan-E.; Xu, Quan-Qing; Li, Qiu-Xia; Jing, Bi; Zhu, Ai-Xin; Huang, Bo; CrystEngComm 23 (2021) 7348–7357; doi:10.1039/D1CE01074C

data_7243703
_publ_section_title
;
 A porous anionic zinc(ii) metal--organic framework for gas adsorption,
 selective uptake of dyes and sensing of Fe3+ by Tb3+ ion encapsulation
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7348
_journal_page_last               7357
_journal_paper_doi               10.1039/D1CE01074C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C23 H16 N3 O8 S4 Zn2'
_chemical_formula_weight         721.37
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-25 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.205(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3455(5)
_cell_length_b                   27.8054(11)
_cell_length_c                   27.7080(11)
_cell_measurement_reflns_used    73181
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.303
_cell_measurement_theta_min      3.177
_cell_volume                     11052.2(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            135067
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.694
_diffrn_reflns_theta_min         3.179
_exptl_absorpt_coefficient_mu    2.714
_exptl_absorpt_correction_T_max  0.7621
_exptl_absorpt_correction_T_min  0.4532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.867
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.548
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         10980
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.1137
_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^)+(0.1000P)^2^+250.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2747
_refine_ls_wR_factor_ref         0.2794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10112
_reflns_number_total             10980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01074c2.cif
_cod_data_source_block           Zn_MOF
_cod_depositor_comments          'Adding full bibliography for 7243703.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7243703
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.425
_shelx_estimated_absorpt_t_max   0.854
_shelx_res_checksum              86166
_shelx_hkl_checksum              55462
_shelx_fab_checksum              56576