Facile fabrication and luminescence properties of a new ZnII coordination polymer-based fluorescent sensor toward antibiotics
Wang, Jin-Jin; Li, Le-Qian; Zhu, Zi-Hao; Zheng, Teng-Fei; Xu, Hui; Peng, Yan; Chen, Jing-Lin; Liu, Sui-Jun; Wen, He-Rui; New Journal of Chemistry 46 (2022) 20623–20628; doi:10.1039/D2NJ03797A

data_7061949
_publ_section_title
;
 Facile fabrication and luminescence properties of a new ZnII coordination
 polymer-based fluorescent sensor toward antibiotics
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20623
_journal_page_last               20628
_journal_paper_doi               10.1039/D2NJ03797A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C28 H18 N8 O8 S Zn2, H2 O'
_chemical_formula_sum            'C28 H20 N8 O9 S Zn2'
_chemical_formula_weight         775.377
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2022-09-07
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-08 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.034(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1256(19)
_cell_length_b                   7.6341(9)
_cell_length_c                   22.805(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    138.0
_cell_measurement_theta_max      27.501
_cell_measurement_theta_min      2.953
_cell_volume                     2805.6(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      138.0
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25287
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9981
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.81
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0588 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.8839.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       block
_exptl_crystal_F_000             1572.291
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.4671
_refine_diff_density_min         -0.4564
_refine_diff_density_rms         0.0799
_refine_ls_d_res_high            0.7689
_refine_ls_d_res_low             7.2388
_refine_ls_goodness_of_fit_ref   1.0787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0787
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+5.4958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0765
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -29
_reflns_number_gt                2802
_reflns_number_total             3220
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj03797a2.cif
_cod_data_source_block           JXUST-17
_cod_depositor_comments          'Adding full bibliography for 7061949.cif.'
_cod_original_sg_symbol_Hall     '-C 2yc (x+z,y,-x)'
_cod_database_code               7061949
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: S3(0.5) N4(0.5) N2(0.5) O5(0.5) H13(0.5) H14(0.5) H2(0.5) H5a(0.5)
 H5b(0.5)
3.a Free rotating group:
 O5(H5a,H5b)
3.b Secondary CH2 refined with riding coordinates:
 N3(H3a,H3b)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'