A ratiometric fluorescent sensor made of a terbium coordination polymer for the anthrax biomarker 2,6-dipicolinic acid with on-site detection assisted by a smartphone app
Qiu, Miao-Miao; Chen, Ke-Fu; Liu, Qi-Rui; Miao, Wei-Ni; Liu, Bing; Xu, Ling; CrystEngComm 24 (2022) 132–142; doi:10.1039/D1CE01256H

data_7243966
_publ_section_title
;
 A ratiometric fluorescent sensor made of a terbium coordination polymer
 for the anthrax biomarker 2,6-dipicolinic acid with on-site detection
 assisted by a smartphone app
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              132
_journal_page_last               142
_journal_paper_doi               10.1039/D1CE01256H
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C13 H6 O6 Tb'
_chemical_formula_sum            'C13 H6 O6 Tb'
_chemical_formula_weight         417.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc285t09
_audit_creation_date             2019-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2021-06-19 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.149(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9504(7)
_cell_length_b                   12.8021(6)
_cell_length_c                   6.8288(4)
_cell_measurement_reflns_used    1816
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.7070
_cell_measurement_theta_min      4.8460
_cell_volume                     1129.20(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3781
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         9.513
_diffrn_source                   'rotating-anode generator'
_exptl_absorpt_coefficient_mu    31.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.453
_exptl_crystal_description       platelet
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.553
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0873P)^2^+0.5702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1731
_reflns_number_total             1983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01256h2.cif
_cod_data_source_block           14
_cod_depositor_comments          'Adding full bibliography for 7243966.cif.'
_cod_database_code               7243966
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'