A water-stable terbium metal-organic framework with functionalized ligands for the detection of Fe3+, Cr2O72- ions in water and picric acid in seawater
Yu, Hai-Huan; Chi, Jia-Qi; Su, Zhong-Min; Li, Xiao; Sun, Jing; Zhou, Chen; Hu, Xiao-Li; Liu, Qun; CrystEngComm  (2020) –; doi:10.1039/D0CE00430H

data_7240417
_publ_section_title
;
 A water-stable terbium metal-organic framework with functionalized
 ligands for the detection of Fe3+, Cr2O72- ions in water and picric acid
 in seawater
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00430H
_journal_year                    2020
_chemical_formula_moiety         'C24 H10 F6 N2 O7 Tb'
_chemical_formula_sum            'C24 H10 F6 N2 O7 Tb'
_chemical_formula_weight         711.26
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-12-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-31 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.743(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.6366(9)
_cell_length_b                   21.2636(11)
_cell_length_c                   11.5383(6)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     4716.9(4)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41601
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.162
_diffrn_reflns_theta_max         25.162
_diffrn_reflns_theta_min         2.631
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    3.097
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     1212
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+39.9934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3638
_reflns_number_total             4213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00430h2.cif
_cod_data_source_block           Tb-MOF-A
_cod_database_code               7240417
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   25.0857
_shelx_estimated_absorpt_t_min   2.8567
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
F5 \\sim C1 \\sim O7 \\sim O5 \\sim F4 \\sim C3 \\sim N1 \\sim C4 \\sim N2
\\sim F3 \\sim C8 \\sim C2 \\sim C5 \\sim F6 \\sim C6 \\sim O6 \\sim C9 \\sim
C7 \\sim C10 \\sim Tb1 \\sim F1 \\sim O1 \\sim O2 \\sim F2 \\sim O3 \\sim O4
\\sim C11 \\sim C14 \\sim C15 \\sim C20 \\sim C16 \\sim C21 \\sim C23 \\sim C13
\\sim C19 \\sim C22 \\sim C12 \\sim C24 \\sim C17 \\sim C18: within 3.8A with
sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24)
;
_shelx_res_checksum              13857
_shelx_fab_checksum              23832
_olex2_submission_special_instructions 'No special instructions were received'