Identification of folic acid and sulfaquinoxaline using a heterometallic Zn-Eu MOF as a sensor.
Li, Dechao; Jia, Yuejiao; Li, Zhang; Liu, Lu; Wu, Nan; Hu, Ming; Dalton transactions (Cambridge, England : 2003) 52 (2023) 696–702; doi:10.1039/d2dt03446h

data_7711913
_publ_section_title
;
 Identification of folic acid and sulfaquinoxaline using a heterometallic
 Zn-Eu MOF as a sensor.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              696
_journal_page_last               702
_journal_paper_doi               10.1039/d2dt03446h
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C25 H19 Eu N4 O13 Zn, 2(H2 O)'
_chemical_formula_sum            'C25 H23 Eu N4 O15 Zn'
_chemical_formula_weight         836.84
_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'
_symmetry_Int_Tables_number      15
_audit_creation_date             2022-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-27 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.2490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5485(3)
_cell_length_b                   12.59520(10)
_cell_length_c                   18.3397(2)
_cell_measurement_reflns_used    10915
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.3360
_cell_measurement_theta_min      3.7490
_cell_volume                     5496.06(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.9698
_diffrn_measured_fraction_theta_max 0.9698
_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    -29.00  42.00   0.50    0.51    --    0.00 -38.00 -60.00  142
  2  \w    -84.00 -57.00   0.50    0.51    --    0.00 -77.00-120.00   54
  3  \w    -88.00 -34.00   0.50    0.51    --    0.00 -38.00 -60.00  108
  4  \w    -48.00   1.00   0.50    0.51    --    0.00 -77.00-120.00   98
  5  \w     18.00 122.00   0.50    2.02    --   98.20 -82.00  90.00  208
  6  \w     59.00  88.00   0.50    2.02    --   98.20 -45.00 120.00   58
  7  \w     56.00 187.00   0.50    2.02    --   98.20  82.00 150.00  262
  8  \w     58.00 126.00   0.50    2.02    --   98.20 -82.00-180.00  136
  9  \w     99.00 135.00   0.50    2.02    --   98.20 -82.00 120.00   72
 10  \w    113.00 139.00   0.50    2.02    --   98.20 -45.00 120.00   52
 11  \w     58.00 112.00   0.50    2.02    --   98.20  45.00  90.00  108
 12  \w    126.00 185.00   0.50    2.02    --   98.20  45.00  90.00  118
 13  \w     95.00 121.00   0.50    2.02    --   98.20 -82.00  30.00   52
 14  \w     35.00  60.00   0.50    2.02    --   98.20 -82.00 120.00   50
 15  \w    163.00 188.00   0.50    2.02    --   98.20  30.00 -90.00   50
 16  \w     51.00 128.00   0.50    2.02    --   98.20  30.00 -90.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0079786000
_diffrn_orient_matrix_UB_12      0.1205795000
_diffrn_orient_matrix_UB_13      -0.0065371000
_diffrn_orient_matrix_UB_21      0.0299693000
_diffrn_orient_matrix_UB_22      -0.0189454000
_diffrn_orient_matrix_UB_23      -0.0634320000
_diffrn_orient_matrix_UB_31      -0.0568813000
_diffrn_orient_matrix_UB_32      0.0070533000
_diffrn_orient_matrix_UB_33      -0.0586900000
_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  0.0220
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15464
_diffrn_reflns_theta_full        73.6167
_diffrn_reflns_theta_max         73.62
_diffrn_reflns_theta_min         3.72
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    18.021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
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    2.0225
_exptl_crystal_description       block
_exptl_crystal_F_000             3240.7495
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.4326
_refine_diff_density_min         -0.9680
_refine_diff_density_rms         0.0911
_refine_ls_d_res_high            0.8035
_refine_ls_d_res_low             11.8966
_refine_ls_goodness_of_fit_ref   1.0412
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0412
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+5.1260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0556
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              29
_reflns_limit_h_min              -30
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5119
_reflns_number_total             5391
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt03446h2.cif
_cod_data_source_block           LZ-1
_cod_depositor_comments          'Adding full bibliography for 7711913.cif.'
_cod_database_code               7711913
_reflns_odcompleteness_completeness 99.42
_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 O(H,H) groups
2.a Free rotating group:
 O12(H12a,H12b)
2.b Rotating group:
 O9(H9a,H9b), O13(H13a,H13b)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C16(H16), C7(H7), C13(H13), C2(H2), C4(H4), C10(H10), C19(H19),
 C22(H22), C25(H25), C14(H14), C9(H9), C1(H1)
;
_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 1.727
_oxdiff_exptl_absorpt_empirical_full_min 0.837