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_7244117
_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 H20 Cd N4 O5'
_chemical_formula_sum            'C22 H20 Cd N4 O5'
_chemical_formula_weight         532.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-02-01
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.4715(7)
_cell_length_b                   8.9399(3)
_cell_length_c                   9.9133(3)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.440
_cell_measurement_theta_min      3.068
_cell_volume                     2168.76(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0431
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         3.068
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0632 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.8479.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0296P)^2^+1.7964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1957
_reflns_number_total             2500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01261d2.cif
_cod_data_source_block           111_sq
_cod_database_code               7244117
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.867
_shelx_estimated_absorpt_t_min   0.779
_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,H) groups
2. Others
 Fixed Sof: H3A(0.5) H3B(0.5)
3.a Rotating group:
 O3(H3A,H3B)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C6(H6), C11(H11), C7(H7), C5(H5), C4(H4), C10(H10)
;
_shelx_res_checksum              71045
_shelx_fab_checksum              89152
_olex2_submission_special_instructions 'No special instructions were received'