In situ ligand-induced Ln-MOFs based on a chromophore moiety: white light emission and turn-on detection of trace antibiotics
Feng, Xun; Shang, Yapei; Zhang, Ka; Hong, Manzhou; Li, Junfeng; Xu, Hongdi; Wang, Liya; Li, Zhongjun; CrystEngComm  (2022) –; doi:10.1039/D2CE00613H

data_7245018
_publ_section_title
;
 &#x000D; In situ ligand-induced Ln-MOFs based on a chromophore moiety:
 white light emission and turn-on detection of trace antibiotics
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00613H
_journal_year                    2022
_chemical_formula_moiety         'C34 H25 Eu2 N3 O19'
_chemical_formula_sum            'C34 H25 Eu2 N3 O19'
_chemical_formula_weight         1083.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-10-16
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2021-10-21 deposited with the CCDC.	2022-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.037(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.5969(12)
_cell_length_b                   31.6237(15)
_cell_length_c                   18.0245(15)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    291.07(10)
_cell_measurement_theta_max      21.5940
_cell_measurement_theta_min      3.5230
_cell_volume                     9590.1(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.07(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    -78.00 -41.00   1.00   22.08    --  -13.80 178.00 -30.00   37
  2  \w    -86.00 -42.00   1.00   22.08    --  -13.80 178.00-120.00   44
  3  \w    -16.00  20.00   1.00   22.08    --  -13.80 -99.00  60.00   36
  4  \w     -1.00  68.00   1.00   22.08    --   14.74  19.00 -60.00   69
  5  \w      8.00  44.00   1.00   22.08    --   14.74  57.00-120.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0005708000
_diffrn_orient_matrix_UB_12      -0.0028836000
_diffrn_orient_matrix_UB_13      0.0388572000
_diffrn_orient_matrix_UB_21      0.0117842000
_diffrn_orient_matrix_UB_22      0.0213486000
_diffrn_orient_matrix_UB_23      0.0083856000
_diffrn_orient_matrix_UB_31      -0.0404666000
_diffrn_orient_matrix_UB_32      0.0062589000
_diffrn_orient_matrix_UB_33      -0.0106641000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.1907
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20658
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.441
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.136
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8434
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.394
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4794
_reflns_number_total             8434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00613h2.cif
_cod_data_source_block           l71-eu
_cod_database_code               7245018
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C1H1O1N1Eu1
_shelx_estimated_absorpt_t_max   0.741
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C10-C13 = C13-C18 = C18-C17 = C17-C11 = C11-N3 = N3-C10
 1.38 with sigma of 0.02
3.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C25(H25), C26(H26), C27(H27)
;
_shelx_res_checksum              45325
_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 1.371
_oxdiff_exptl_absorpt_empirical_full_min 0.756