Dual-response fluorescence sensing toward H2PO4− and CO32− by AJP filter paper based on a pH-stable CdII-based luminescent metal-organic framework
Cao, Xiao-Qin; Li, Qiang; Yao, Shu-Li; Cao, Lei; Chen, Yongqiang; Zhong, Li-qin; Liu, Sui-Jun; Dalton Transactions  (2023) –; doi:10.1039/D3DT01240A

data_7713175
_publ_section_title
;
 Dual-response fluorescence sensing toward H2PO4&#x2212; and CO32&#x2212;
 by AJP filter paper based on a pH-stable CdII-based luminescent
 metal-organic framework
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01240A
_journal_year                    2023
_chemical_formula_moiety         'C24 H14 Cd N6 O4 S'
_chemical_formula_sum            'C24 H14 Cd N6 O4 S'
_chemical_formula_weight         594.87
_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_creation_date             2022-05-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-03-05 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                105.9570(10)
_cell_angle_beta                 100.9750(10)
_cell_angle_gamma                93.3230(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2405(4)
_cell_length_b                   10.3715(4)
_cell_length_c                   13.1210(5)
_cell_measurement_reflns_used    5594
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.99
_cell_volume                     1178.79(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.0899
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18154
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.873
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.518
_refine_diff_density_min         -2.794
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5406
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+11.7908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4135
_reflns_number_total             5406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01240a2.cif
_cod_data_source_block           JXUST-32
_cod_database_code               7713175
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C18(H18), C21(H21), C23(H23), C24(H24)
;
_shelx_res_checksum              76576
_olex2_submission_special_instructions 'No special instructions were received'