Sequential and recyclable sensing of Fe<sup>3+</sup> and ascorbic acid in water with a terbium(iii)-based metal-organic framework.
Wu, Ke-Yang; Qin, Liang; Fan, Cheng; Cai, Shao-Lan; Zhang, Ting-Ting; Chen, Wen-Hua; Tang, Xiao-Yan; Chen, Jin-Xiang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8911–8919; doi:10.1039/c9dt00871c

data_7701562
_publ_section_title
;
 Sequential and recyclable sensing of Fe<sup>3+</sup> and ascorbic acid in
 water with a terbium(iii)-based metal-organic framework.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8911
_journal_page_last               8919
_journal_paper_doi               10.1039/c9dt00871c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '0.5(C36 H44 N4 O36 Tb4), 5(H2 O), 2(N O3)'
_chemical_formula_sum            'C18 H32 N4 O29 Tb2'
_chemical_formula_weight         1086.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-10-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-16 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1266(8)
_cell_length_b                   15.5118(13)
_cell_length_c                   10.4954(9)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.38
_cell_volume                     1611.2(2)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18195
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.380
_exptl_absorpt_coefficient_mu    4.475
_exptl_absorpt_correction_T_max  0.8169
_exptl_absorpt_correction_T_min  0.4052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.622
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+2.2117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3436
_reflns_number_total             3709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00871c2.cif
_cod_data_source_block           t
_cod_database_code               7701562
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.639
_shelx_estimated_absorpt_t_min   0.453
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O5W(0.5) H5WA(0.5) H5WB(0.5)
3.a Riding coordinates:
 O5W(H5WA,H5WB), O6W(H6WA,H6WB)
3.b Free rotating group:
 O4W(H4WA,H4WB)
3.c Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.d Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
3.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6)
;
_shelx_res_checksum              86680
_olex2_submission_special_instructions 'No special instructions were received'