Four MOFs with isomeric ligands as fluorescent probes for highly selective, sensitive and stable detection of antibiotics in water
Bai, Ye; Zhang, Mei-li; Wang, Bo-Tao; Ren, Yi-Xia; Zhao, Yu-Chao; Yang, Hua; Yang, Xiaogang; CrystEngComm 24 (2022) 169–181; doi:10.1039/D1CE01261D

data_7244119
_publ_section_title
;
 Four MOFs with isomeric ligands as fluorescent probes for highly
 selective, sensitive and stable detection of antibiotics in water
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              169
_journal_page_last               181
_journal_paper_doi               10.1039/D1CE01261D
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C22 H18 Cd N4 O4'
_chemical_formula_sum            'C22 H18 Cd N4 O4'
_chemical_formula_weight         514.80
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-25 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                114.119(6)
_cell_angle_beta                 107.767(7)
_cell_angle_gamma                97.924(7)
_cell_formula_units_Z            2
_cell_length_a                   9.907(5)
_cell_length_b                   10.860(5)
_cell_length_c                   11.410(6)
_cell_measurement_reflns_used    3724
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.485
_cell_measurement_theta_min      2.412
_cell_volume                     1017.1(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0103
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6647
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.750
_diffrn_reflns_theta_min         2.155
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0390 before and 0.0186 after correction.
The Ratio of minimum to maximum transmission is 0.8996.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.262
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.9026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4478
_reflns_number_total             5016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01261d2.cif
_cod_data_source_block           111
_cod_database_code               7244119
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.888
_shelx_estimated_absorpt_t_min   0.761
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C22(H22), C11(H11), C21(H21), C12(H12), C4(H4), C19(H19), C5(H5),
 C20(H20), C15(H15), C17(H17), C8(H8), C7(H7), C16(H16)
;
_shelx_res_checksum              86924
_olex2_submission_special_instructions 'No special instructions were received'