Aqueous-phase detection of antibiotics and nitroaromatic explosives by an alkali-resistant Zn-MOF directed by an ionic liquid
Qin, Jian-Hua; Huang, Ya-Dan; Shi, Ming-Yu; Wang, Hua-Rui; Han, Min-Le; Yang, Xiao-Gang; Li, Fei-Fei; Ma, Lu-Fang; RSC Advances 10 (2020) 1439–1446; doi:10.1039/C9RA08733H

data_7239879
_publ_section_title
;
 Aqueous-phase detection of antibiotics and nitroaromatic explosives by an
 alkali-resistant Zn-MOF directed by an ionic liquid
;
_journal_issue                   3
_journal_name_full               'RSC Advances'
_journal_page_first              1439
_journal_page_last               1446
_journal_paper_doi               10.1039/C9RA08733H
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C44 H20 O16 Zn3'
_chemical_formula_sum            'C44 H20 O16 Zn3'
_chemical_formula_weight         1000.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-10
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.06.07 svn.r3419 for OlexSys, GUI svn.r5353)
;
_audit_update_record
;
2019-10-13 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.767(4)
_cell_angle_beta                 98.427(4)
_cell_angle_gamma                101.203(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6166(4)
_cell_length_b                   14.4465(6)
_cell_length_c                   20.4967(10)
_cell_measurement_reflns_used    7864
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2820
_cell_measurement_theta_min      3.9210
_cell_volume                     2611.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (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_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.961
_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     -5.00  75.00   1.00   23.32    --   13.55  38.00 -30.00   80
  2  \w     23.00  50.00   1.00   23.32    --   13.55  57.00-150.00   27
  3  \w    -54.00  40.00   1.00   23.32    --   13.55 -77.00  30.00   94
  4  \w    -14.00  21.00   1.00   23.32    --  -12.53 -99.00 -30.00   35
  5  \w     -2.00  81.00   1.00   23.32    --   13.55  57.00 150.00   83
  6  \w    -81.00 -35.00   1.00   23.32    --  -12.53-178.00 120.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0028672000
_diffrn_orient_matrix_UB_12      -0.0330183000
_diffrn_orient_matrix_UB_13      -0.0336327000
_diffrn_orient_matrix_UB_21      0.0026429000
_diffrn_orient_matrix_UB_22      -0.0391887000
_diffrn_orient_matrix_UB_23      0.0141320000
_diffrn_orient_matrix_UB_31      -0.0769042000
_diffrn_orient_matrix_UB_32      -0.0133595000
_diffrn_orient_matrix_UB_33      -0.0062543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19104
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.467
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
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    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.998
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0666P)^2^+4.3248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7348
_reflns_number_total             9346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra08733h2.cif
_cod_data_source_block           170315-38_sq
_cod_depositor_comments          'Adding full bibliography for 7239879.cif.'
_cod_database_code               7239879
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C32(0.5) H32(0.5) C32A(0.5) H32A(0.5) C33(0.5) H33(0.5) C33A(0.5)
 H33A(0.5) C35(0.5) H35(0.5) C35A(0.5) H35A(0.5) C36(0.5) H36(0.5) C36A(0.5)
 H36A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C18(H18), C20(H20), C25(H25), C27(H27), C29(H29), C32(H32), C32A(H32A),
 C33(H33), C33A(H33A), C35(H35), C35A(H35A), C36(H36), C36A(H36A), C38(H38),
 C40(H40), C42(H42)
;
_shelx_res_checksum              7362
_shelx_fab_checksum              4063
_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 1.316
_oxdiff_exptl_absorpt_empirical_full_min 0.775