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_7712917
_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         'C29 H22 N4'
_chemical_formula_sum            'C29 H22 N4'
_chemical_formula_weight         426.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-09
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_audit_update_record
;
2023-03-12 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.7900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5924(3)
_cell_length_b                   7.63980(10)
_cell_length_c                   14.9603(2)
_cell_measurement_reflns_used    6014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0050
_cell_measurement_theta_min      4.2050
_cell_volume                     2183.73(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     17.00 120.00   0.50    0.20    --   43.99   9.00 -29.00  206
  2  \w     37.00 149.00   0.50    0.25    --   96.32   9.00 -29.00  224
  3  \w     54.00 113.00   0.50    0.25    --   96.32-117.00  30.00  118
  4  \w     38.00 110.00   0.50    0.25    --   96.32 -33.00 -30.00  144
  5  \w     32.00  71.00   0.50    0.20    --   43.99  32.00  30.00   78
  6  \w    -12.00  14.00   0.50    0.20    --  -42.11   9.00 -29.00   52
  7  \w    -42.00 -17.00   0.50    0.25    --  -94.45   9.00 -29.00   50
  8  \w    -59.00  -9.00   0.50    0.20    --  -42.11  43.00 -90.00  100
  9  \w    -51.00 -26.00   0.50    0.25    --  -94.45  77.00 -90.00   50
 10  \w   -103.00 -48.00   0.50    0.25    --  -94.45   9.00 -29.00  110
 11  \w   -106.00 -29.00   0.50    0.25    --  -94.45  33.00 -60.00  154
 12  \w    -73.00 -19.00   0.50    0.20    --  -42.11 138.00   0.00  108
 13  \w    -80.00   2.00   0.50    0.20    --  -42.11 104.00  90.00  164
 14  \w    -69.00 -29.00   0.50    0.25    --  -94.45  50.00 120.00   80
 15  \w    -91.00 -27.00   0.50    0.25    --  -94.45 117.00  90.00  128
 16  \w    -87.00 -62.00   0.50    0.20    --  -42.11  -9.00 156.00   50
 17  \w     34.00  62.00   0.50    0.20    --   43.99  32.00 -90.00   56
 18  \w     29.00 105.00   0.50    0.25    --   96.32 -33.00-120.00  152
 19  \w    115.00 160.00   0.50    0.25    --   96.32  33.00-180.00   90
 20  \w     -1.00  24.00   0.50    0.20    --  -42.11  32.00-180.00   50
 21  \w   -117.00 -71.00   0.50    0.25    --  -94.45  77.00 -90.00   92
 22  \w   -154.00 -73.00   0.50    0.25    --  -94.45 -59.00   0.00  162
 23  \w   -114.00 -36.00   0.50    0.25    --  -94.45  77.00 120.00  156
 24  \w    -24.00   2.00   0.50    0.20    --   43.99  -9.00 156.00   52
 25  \w     57.00  82.00   0.50    0.25    --   96.32  -9.00 156.00   50
 26  \w     84.00 109.00   0.50    0.20    --   43.99 138.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0266190000
_diffrn_orient_matrix_UB_12      0.0109972000
_diffrn_orient_matrix_UB_13      -0.0893188000
_diffrn_orient_matrix_UB_21      -0.0758159000
_diffrn_orient_matrix_UB_22      0.0223009000
_diffrn_orient_matrix_UB_23      -0.0551981000
_diffrn_orient_matrix_UB_31      0.0070234000
_diffrn_orient_matrix_UB_32      0.2000726000
_diffrn_orient_matrix_UB_33      0.0110563000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10693
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.163
_diffrn_reflns_theta_min         4.629
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0667P)^2^+0.2186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3311
_reflns_number_total             3954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00756a2.cif
_cod_data_source_block           BBDF
_cod_database_code               7712917
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.888
_diffrn_oxdiff_digest_frames
;
0125758b6d70ac028269a48790dd3a1a5502726b84a
;
_diffrn_oxdiff_digest_hkl
;
01d42f21155f546ac94dab4e1865df0f7a2182
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              80487
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.711
_oxdiff_exptl_absorpt_empirical_full_min 0.493