The highly selective detecting of antibiotics and support of noble metal catalysts by a multifunctional Eu-MOF.
Li, Bo; Jiang, Yu-Ying; Sun, Ya-Ya; Wang, Yan-Jiang; Han, Min-Le; Wu, Ya-Pan; Ma, Lu-Fang; Li, Dong-Sheng; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14854–14862; doi:10.1039/d0dt03176c

data_7705579
_publ_section_title
;
 The highly selective detecting of antibiotics and support of noble metal
 catalysts by a multifunctional Eu-MOF.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14854
_journal_page_last               14862
_journal_paper_doi               10.1039/d0dt03176c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C13 H7 Eu N O5'
_chemical_formula_sum            'C13 H7 Eu N O5'
_chemical_formula_weight         409.16
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2020-08-14 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   30.3039(3)
_cell_length_b                   30.3039(3)
_cell_length_c                   8.27250(10)
_cell_measurement_reflns_used    6033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0660
_cell_measurement_theta_min      5.5330
_cell_volume                     7596.85(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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    -30.00  17.00   0.50    3.39    --    0.00 -82.00 150.00   94
  2  \w    -33.00   2.00   0.50    3.39    --    0.00 -82.00  60.00   70
  3  \w      6.00 105.00   0.50   13.55    --   95.80 -77.00 120.00  198
  4  \w    143.00 181.00   0.50   13.55    --   95.80  82.00 120.00   76
  5  \w    100.00 130.00   0.50   13.55    --   95.80  82.00 120.00   60
  6  \w     89.00 142.00   0.50   13.55    --   95.80  82.00-150.00  106
  7  \w     90.00 120.00   0.50   13.55    --   95.80  77.00-180.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0116878000
_diffrn_orient_matrix_UB_12      -0.0122893000
_diffrn_orient_matrix_UB_13      -0.1755560000
_diffrn_orient_matrix_UB_21      -0.0363788000
_diffrn_orient_matrix_UB_22      0.0355336000
_diffrn_orient_matrix_UB_23      -0.0008726000
_diffrn_orient_matrix_UB_31      0.0335231000
_diffrn_orient_matrix_UB_32      0.0342237000
_diffrn_orient_matrix_UB_33      -0.0621301000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8555
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.581
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         4.126
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    23.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.431
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.4600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3085
_reflns_number_total             3336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03176c2.cif
_cod_data_source_block           exp_2419
_cod_depositor_comments          'Adding full bibliography for 7705579.cif.'
_cod_original_cell_volume        7596.85(18)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7705579
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C3(H3), C12(H12), C4(H4), C7(H7), C6(H6)
;
_shelx_res_checksum              78899
_shelx_fab_checksum              13587
_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 4.575
_oxdiff_exptl_absorpt_empirical_full_min 0.350