A weakly luminescent Tb-MOF-based "turn-on" sensor for the highly selective and sensitive sensing of an anthrax biomarker.
Zhao, Xiao-Yang; Yang, Hui; Zhao, Wen-Yuan; Wang, Jia; Yang, Qi-Shan; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1300–1306; doi:10.1039/d0dt03906c

data_7706157
_publ_section_title
;
 A weakly luminescent Tb-MOF-based &quot;turn-on&quot; sensor for the
 highly selective and sensitive sensing of an anthrax biomarker.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1300
_journal_page_last               1306
_journal_paper_doi               10.1039/d0dt03906c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C18 H20 N2 O11 Tb, C3 H7 N O'
_chemical_formula_sum            'C21 H27 N3 O12 Tb'
_chemical_formula_weight         672.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc269b95
_audit_creation_date             2020-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-30 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.610(8)
_cell_angle_beta                 110.496(7)
_cell_angle_gamma                96.519(8)
_cell_formula_units_Z            2
_cell_length_a                   10.560(3)
_cell_length_b                   11.022(3)
_cell_length_c                   12.840(4)
_cell_measurement_reflns_used    6520
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      2.96
_cell_volume                     1328.7(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22024
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.811
_diffrn_reflns_theta_min         3.239
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.726
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8184.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6225
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.3037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4422
_reflns_number_total             6225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03906c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7706157.cif.'
_cod_database_code               7706157
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.702
_shelx_estimated_absorpt_t_min   0.549
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C16A-C17
 2.2 with sigma of 0.02
 C18-N2 \\sim N2-C17
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C18 \\sim N2 \\sim C17: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C16B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19B) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C21B) = Uanis(C20A) = Uanis(C20B) = Uanis(C21A)
Uanis(C16B) = Uanis(C16A)
4. Others
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(C19A)=Sof(H19A)=1-FVAR(1)
 Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C19B)=Sof(H19B)=Sof(C21B)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
 Sof(C16A)=Sof(H16A)=1-FVAR(2)
 Sof(C16B)=Sof(H16B)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C3(H3A), C7(H7), C13(H13), C16B(H16B), C19B(H19B), C19A(H19A),
 C16A(H16A)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C20B(H20A,H20B,H20C), C21B(H21A,H21B,H21C), C21A(H21D,H21E,H21F),
 C20A(H20D,H20E,H20F)
5.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O9(H9), O6(H6)
;
_shelx_res_checksum              14034
_olex2_submission_special_instructions 'No special instructions were received'