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_7243931
_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         '2(C61.50 H46 N6 O11 Zn3),2(H0.50 O0.25)'
_chemical_formula_sum            'C123 H93 N12 O22.5 Zn6'
_chemical_formula_weight         2491.44
_chemical_name_systematic        sys-109
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-05-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-16 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                105.773(4)
_cell_angle_beta                 103.099(4)
_cell_angle_gamma                91.265(4)
_cell_formula_units_Z            1
_cell_length_a                   10.8732(6)
_cell_length_b                   15.9024(9)
_cell_length_c                   17.0471(7)
_cell_measurement_reflns_used    6123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.32
_cell_measurement_theta_min      2.35
_cell_volume                     2751.8(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61585
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.248
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             1273
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         10763
_refine_ls_number_restraints     280
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0467P)^2^+3.1044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9087
_reflns_number_total             10763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01447a2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7243930--7243931.cif.'
_cod_original_formula_sum        'C123 H93 N12 O22.50 Zn6'
_cod_database_code               7243931
_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. Restrained distances
 C25-C26
 1.55 with sigma of 0.01
 C26-C27 = C27-C28 = C28-C29 = C29-C30 = C30-C31 = C31-C32 = C32-C27 = C26-
 C28B = C28B-C27B = C27B-C26B = C26B-C28
 1.39 with sigma of 0.01
 C59-C60 = C60-C61 = C59-C60B = C60B-C61B
 1.39 with sigma of 0.01
 O1W-H1Wa = O1W-H1Wb = O11-H11
 0.82 with sigma of 0.005
 O11-H11
 0.85 with sigma of 0.01
 H1Wa-H1Wb
 1.39 with sigma of 0.005
 C61B-N6 \\sim C61-N6
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C26 \\sim C27 \\sim C28 \\sim C26B \\sim C27B \\sim C28B \\sim C29 \\sim C30
\\sim C31 \\sim C32: within 3.8A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C60 \\sim C61 \\sim C60B \\sim C61B: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
4. Others
 Sof(C60B)=Sof(H60B)=Sof(C61B)=Sof(H61B)=1-FVAR(1)
 Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=FVAR(1)
 Fixed Sof: C27(0.5) C28(0.5) C26B(0.5) C27B(0.5) H27B(0.5) C28B(0.5)
 H28B(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5) C32(0.5)
 H32(0.5) O1W(0.25) H1Wa(0.25) H1Wb(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C40(H40a,H40b), C46(H46a,H46b), C47(H47a,H47b), C48(H48a,H48b), C49(H49a,
 H49b), C50(H50a,H50b), C58(H58a,H58b)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11a), C12(H12), C15(H15), C16(H16),
 C21(H21), C22(H22), C23(H23), C24(H24), C27B(H27B), C28B(H28B), C29(H29),
 C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42),
  C43(H43), C44(H44), C45(H45), C53(H53), C54(H54), C55(H55), C56(H56),
 C62(H62), C63(H63), C60(H60), C61(H61), C60B(H60B), C61B(H61B)
;
_olex2_submission_special_instructions 'No special instructions were received'