A turn-on luminescent probe for Fe3+ and ascorbic acid with logic gate operation based on a zinc(ii)-based metal‒organic framework
Tang, Jing; Feng, Doudou; Yang, Jie; Ma, Xuehui; Wang, Xiao-Qing; New Journal of Chemistry 44 (2020) 8728–8735; doi:10.1039/D0NJ01349H

data_7059555
_publ_section_title
;
 A turn-on luminescent probe for Fe3+ and ascorbic acid with logic gate
 operation based on a zinc(ii)-based metal--organic framework
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8728
_journal_page_last               8735
_journal_paper_doi               10.1039/D0NJ01349H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C23 H15 N5 O4 Zn'
_chemical_formula_sum            'C23 H15 N5 O4 Zn'
_chemical_formula_weight         490.77
_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   geom
_audit_creation_date             2020-01-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-08 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.771(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.316(6)
_cell_length_b                   12.941(3)
_cell_length_c                   13.661(3)
_cell_measurement_reflns_used    2530
_cell_measurement_temperature    296(2)
_cell_volume                     4019.4(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.2380
_diffrn_reflns_av_unetI/netI     0.3278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25305
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_min         2.615
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6544
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             2000
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.2949
_refine_ls_R_factor_gt           0.0971
_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^)+(0.0193P)^2^+10.0518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1841
_reflns_number_total             4815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01349h2.cif
_cod_data_source_block           h1-9_a
_cod_depositor_comments
;Adding full bibliography for 7059555.cif.

 Adding full bibliography for 7059555.cif.
;
_cod_original_cell_volume        4019.3(16)
_cod_database_code               7059555
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C18(H18), C14(H14), C21(H21), C22(H22), C15(H15), C23(H23), C4(H4),
 C3(H3), C17(H17), C20(H20), C8(H8), C11(H11), C10(H10), C9(H9)
;
_shelx_res_checksum              29273
_olex2_submission_special_instructions 'No special instructions were received'