A Water Stable and Highly Fluorescent Zn(II) Based Metal−Organic Frameworks for Fast Detection of Hg2+, CrVI and Antibiotics
li, Chaoxiong; Sun, Xuancheng; Meng, Xiang Gao; Wang, Dunjia; Zheng, Chunyang; Dalton Transactions  (2023) –; doi:10.1039/D3DT00756A

data_7712916
_publ_section_title
;
 A Water Stable and Highly Fluorescent Zn(II) Based Metal&#x2212;Organic
 Frameworks for Fast Detection of Hg2+, CrVI and Antibiotics
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00756A
_journal_year                    2023
_chemical_formula_moiety         'C20 H18 Cd N3 O5, C3 H7 N O, 0.5(H2 O)'
_chemical_formula_sum            'C23 H26 Cd N4 O6.5'
_chemical_formula_weight         574.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2f5vgy
_audit_creation_date             2023-01-29
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_audit_update_record
;
2023-02-05 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.404(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.516(3)
_cell_length_b                   6.3257(8)
_cell_length_c                   20.465(3)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.817
_cell_measurement_theta_min      2.275
_cell_volume                     2472.8(6)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.934
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25276
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.954
_diffrn_reflns_theta_min         1.991
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5565
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1355 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.7457.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8005
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0362P)^2^+0.7704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6566
_reflns_number_total             8005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00756a2.cif
_cod_data_source_block           t
_cod_original_formula_sum        'C23 H26 Cd N4 O6.50'
_cod_database_code               7712916
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.836
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O6A-C21A \\sim O6-C21
 with sigma of 0.02
 N4-C21A \\sim N4-C21
 with sigma of 0.02
 N4-C22 \\sim N4-C22A
 with sigma of 0.02
 N4-C23 \\sim N4-C23A
 with sigma of 0.02
3. Restrained planarity
 C22A, N4, C23A, C21A, O6A
 with sigma of 0.1
4. Rigid bond restraints
 N4, C21, C22, O6, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21A, H23D, H22F, H21A, H23F, O6A, C23A, C22A, H23E, H22D, H22E, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O6 \\sim C22 \\sim C23 \\sim C21: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O6A \\sim C21A \\sim N4 \\sim C23A \\sim C22A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O6 \\sim H23A \\sim H22C \\sim C21 \\sim H23C \\sim H21 \\sim C23 \\sim C22
\\sim H23B \\sim H22A \\sim H22B: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
6. Rigid body (RIGU) restrains
 C22, C23, N4, C21, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C23, C22, N4, C21A, O6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
7. Others
 Sof(C21A)=Sof(H21A)=Sof(O6A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(O6)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Fixed Sof: H7A(0.5) H7B(0.5)
8.a Riding coordinates:
 O7(H7A,H7B), C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F)
8.b Rotating group:
 O1W(H1WA,H1WB)
8.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C13(H13A,H13B)
8.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C21A(H21A)
8.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              45091
_olex2_submission_special_instructions 'No special instructions were received'