Two robust Zn(ii)-organic frameworks as dual-functional fluorescent probes for efficient sensing of enrofloxacin and MnO4− anions
Su, Yu-Qiao; Wang, Ruo-Tong; Blatova, Olga A.; Shi, Yong-Sheng; Cui, Guang-Hua; CrystEngComm 24 (2022) 182–191; doi:10.1039/D1CE01447A

data_7243930
_publ_section_title
;
 Two robust Zn(ii)-organic frameworks as dual-functional fluorescent
 probes for efficient sensing of enrofloxacin and MnO4&#x2212; anions
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              182
_journal_page_last               191
_journal_paper_doi               10.1039/D1CE01447A
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C44 H38 N6 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C44 H42 N6 O6 Zn'
_chemical_formula_weight         816.20
_chemical_name_systematic        sys-135-2
_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   mixed
_audit_creation_date             2020-01-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-12 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.071(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8783(5)
_cell_length_b                   14.9191(3)
_cell_length_c                   16.6035(5)
_cell_measurement_reflns_used    13250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.738
_cell_measurement_theta_min      2.094
_cell_volume                     3974.7(2)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0558
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59573
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.585
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         11817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0709
_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^)+(0.0390P)^2^+2.3659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7709
_reflns_number_total             11817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01447a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7243930--7243931.cif.'
_cod_database_code               7243930
_shelx_shelxl_version_number     2018/3
_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.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C39(H39A,H39B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C37(H37), C8(H8), C3(H3), C36(H36), C34(H34), C14(H14),
 C9(H9), C10(H10), C35(H35), C15(H15), C23(H23), C20(H20), C17(H17), C44(H44),
 C21(H21), C16(H16), C41(H41), C22(H22), C42(H42), C43(H43)
;
_shelx_res_checksum              20984
_shelx_hkl_checksum              89219
_olex2_submission_special_instructions 'No special instructions were received'