Dual-emission 3D supramolecular framework hydrogel beads: highly selective detection of antibiotics and mechanism research
Zhu, Ke; Fan, Ruiqing; Zhang, Jian; Jiang, Xin; Jia, Wenwen; Wang, Bowen; Lu, Haoyang; Wu, Jingkun; Wang, Ping; Yang, Yulin; Dalton Transactions  (2021) –; doi:10.1039/D1DT02733F

data_7708531
_publ_section_title
;
 Dual-emission 3D supramolecular framework hydrogel beads: highly
 selective detection of antibiotics and mechanism research
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02733F
_journal_year                    2021
_chemical_formula_moiety         'C16 H12 Cu N4 O5, H2 O, C3 H7 N O'
_chemical_formula_sum            'C19 H21 Cu N5 O7'
_chemical_formula_weight         494.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-10-04
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6225)
;
_audit_update_record
;
2021-10-05 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.249(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1215(5)
_cell_length_b                   20.6659(11)
_cell_length_c                   10.3207(7)
_cell_measurement_reflns_used    6748
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.209
_cell_volume                     2155.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13566
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 2006/1'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0450P)^2^+2.5092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5048
_reflns_number_total             6693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02733f2.cif
_cod_data_source_block           1
_cod_database_code               7708531
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.755
_shelx_estimated_absorpt_t_min   0.720
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups, All O(H,H) groups
2. Restrained distances
 C18-N8 \\sim C18A-N8A
 with sigma of 0.02
 C18-O8 \\sim C18A-O8A
 with sigma of 0.02
 N8-O8 \\sim N8A-O8A
 with sigma of 0.04
 C1A-N8 \\sim C17-N8A
 with sigma of 0.02
 C1B-N8 \\sim C1C-N8A
 with sigma of 0.02
 C18-C1A \\sim C18A-C17
 with sigma of 0.04
 C18-C1B \\sim C18A-C1C
 with sigma of 0.04
 C1A-C1B \\sim C17-C1C
 with sigma of 0.04
3. Restrained planarity
 N8, C18, O8, C1A, C1B
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(N8A) \\sim Ueq, Uanis(C18A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N8, C18, O8, C1A, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(N8A)=Sof(C18A)=Sof(H18A)=Sof(O8A)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(1)
 Sof(C18)=Sof(H18)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=
 Sof(H1BB)=Sof(H1BC)=Sof(N8)=Sof(O8)=FVAR(1)
 Fixed Sof: H3A(0.5) H3B(0.5) H6A(0.5) H6B(0.5) H6C(0.5) H6D(0.5) H7B(0.5)
7.a Riding coordinates:
 N3(H3A,H3B), N6(H6A,H6B)
7.b Free rotating group:
 O6(H6C,H6D), O7(H7A,H7B)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C13(H13), C14(H14),
 C18(H18), C18A(H18A)
7.d Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C9(C10,C11,C12,C13,C14)
7.e Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C17(H17A,H17B,H17C), C1C(H1CA,H1CB,
 H1CC)
;
_shelx_res_checksum              99585
_shelx_hkl_checksum              22184
_olex2_submission_special_instructions 'No special instructions were received'