An anionic sod-type terbium-MOF with extra-large cavities for effective anthocyanin extraction and methyl viologen detection.
Du, Wei; Zhu, Zhifeng; Bai, Yue-Ling; Yang, Zhen; Zhu, Shourong; Xu, Jiaqiang; Xie, Zhaoxiong; Fang, Jianhui; Chemical communications (Cambridge, England) 54 (2018) 5972–5975; doi:10.1039/c8cc02193g

data_7125320
_publ_section_title
;
 An anionic sod-type terbium-MOF with extra-large cavities for effective
 anthocyanin extraction and methyl viologen detection.
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5972
_journal_page_last               5975
_journal_paper_doi               10.1039/c8cc02193g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C9 H4 N2 O5 Tb0.5, 0.25(Cl)'
_chemical_formula_sum            'C9 H6 Cl0.25 N2 O5 Tb0.5'
_chemical_formula_weight         310.48
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-30 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            192
_cell_length_a                   54.8796(9)
_cell_length_b                   54.8796(9)
_cell_length_c                   54.8796(9)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.29
_cell_measurement_theta_min      2.28
_cell_volume                     165285(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1414
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            223713
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.298
_diffrn_reflns_theta_min         1.610
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.3237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1599 before and 0.1097 after correction. The Ratio of minimum to maximum transmission is 0.4297. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.599
_exptl_crystal_description       block
_exptl_crystal_F_000             28944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.739
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0000097(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         6819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1477P)^2^+232.0768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5673
_reflns_number_total             6819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02193g2.cif
_cod_data_source_block           cu_d8l17014_0m_sq
_cod_original_cell_volume        165285(8)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_original_formula_sum        'C9 H6 Cl0.25 N2 O5 Tb0.50'
_cod_database_code               7125320
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.497
_shelx_estimated_absorpt_t_min   0.345
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), N1(H1), C3(H3)
;
_shelx_res_checksum              47139
_shelx_fab_checksum              65074
_olex2_submission_special_instructions 'No special instructions were received'