Anionic metal-organic framework as a unique turn-on fluorescent chemical sensor for ultra-sensitive detection of antibiotics.
Li, Chuan-Ping; Long, Wei-Wei; Lei, Zhen; Guo, Ling; Xie, Ming-Jun; Lü, Jian; Zhu, Xian-Dong; Chemical communications (Cambridge, England) 56 (2020) 12403–12406; doi:10.1039/d0cc05175f

data_7127265
_publ_section_title
;
 Anionic metal-organic framework as a unique turn-on fluorescent chemical
 sensor for ultra-sensitive detection of antibiotics.
;
_journal_issue                   82
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12403
_journal_page_last               12406
_journal_paper_doi               10.1039/d0cc05175f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C104 H80 N4 O64 Zn12, 2(H13 O6.5 Zn)'
_chemical_formula_sum            'C104 H106 N4 O77 Zn14'
_chemical_formula_weight         3559.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-07
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-04-17 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.080(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.1643(14)
_cell_length_b                   16.4288(10)
_cell_length_c                   23.8287(15)
_cell_measurement_reflns_used    17042
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      72.577
_cell_measurement_theta_min      2.652
_cell_volume                     8664.3(9)
_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      99.98
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            336036
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.577
_diffrn_reflns_theta_min         2.652
_exptl_absorpt_coefficient_mu    2.806
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.254
_refine_diff_density_min         -2.986
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         17042
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+107.9775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.1998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16641
_reflns_number_total             17042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05175f2.cif
_cod_data_source_block           FCS-3
_cod_depositor_comments          'Adding full bibliography for 7127265.cif.'
_cod_database_code               7127265
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.767
_shelx_estimated_absorpt_t_min   0.604
_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) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O28(0.5) H28A(0.5) H28B(0.5)
4.a Rotating group:
 O7W(H7WA,H7WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB), O10W(H10A,H10B), O11W(H11A,
 H11B), O12W(H12A,H12B), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB),
 O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB), O28(H28A,H28B)
4.b Ternary CH refined with riding coordinates:
 O26(H26), O25(H25)
4.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C25(H25A,H25B), C44(H44A,H44B), C55(H55A,H55B)
4.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C14(H14), C16(H16), C19(H19), C21(H21), C27(H27),
 C28(H28), C29(H29), C31(H31), C34(H34), C40(H40), C41(H41), C45(H45), C48(H48),
  C50(H50), C52(H52), C56(H56)
;
_shelx_res_checksum              52062
_shelx_fab_checksum              26208
_olex2_submission_special_instructions 'No special instructions were received'