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_7708530
_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_sum            'C78 H53 Cl Cu5 N15 O20'
_chemical_formula_weight         1873.55
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-18 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                84.923(6)
_cell_angle_beta                 80.195(6)
_cell_angle_gamma                87.158(6)
_cell_formula_units_Z            2
_cell_length_a                   13.832(2)
_cell_length_b                   14.555(3)
_cell_length_c                   20.138(4)
_cell_measurement_reflns_used    13579
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.732
_cell_measurement_theta_min      2.088
_cell_volume                     3976.9(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-2014/7
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0717
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            91202
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.732
_diffrn_reflns_theta_max         24.732
_diffrn_reflns_theta_min         2.088
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 2006/1'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       Block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.995
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         13394
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0964P)^2^+8.7838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10445
_reflns_number_total             13394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02733f2.cif
_cod_data_source_block           ZK_a
_cod_database_code               7708530
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.893
_shelx_res_checksum              99716
_shelx_hkl_checksum              38298