Fabrication of a 2D metal-organic framework (MOF) nanosheet colloidal system and investigation of its fluorescence response to pesticide molecules.
Su, Boya; Liao, Shengyun; Zhu, Haitao; Ge, Shuxian; Liu, Yan; Wang, Jingyao; Chen, Hui; Wang, Lidong; Analytical methods : advancing methods and applications 13 (2021) 5700–5710; doi:10.1039/d1ay01837j

data_1565406
_publ_section_title
;
 Fabrication of a 2D metal-organic framework (MOF) nanosheet colloidal
 system and investigation of its fluorescence response to pesticide
 molecules.
;
_journal_issue                   47
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              5700
_journal_page_last               5710
_journal_paper_doi               10.1039/d1ay01837j
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C88 H44 N16 O16 Zn4, 4(H2 O)'
_chemical_formula_sum            'C88 H56 N16 O20 Zn4'
_chemical_formula_weight         1918.96
_chemical_name_systematic        Zn-4py-ligand
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-26 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.171(5)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.9231(4)
_cell_length_b                   13.8107(6)
_cell_length_c                   17.1406(8)
_cell_measurement_reflns_used    3738
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6620
_cell_measurement_theta_min      2.9730
_cell_volume                     1833.43(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (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
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.880
_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      4.00  30.00   1.00    6.42    --   30.00  54.00  60.00   26
  2  \w    -58.00 118.00   1.00    6.42    --   30.00  54.00-180.00  176
  3  \w    -71.00 -46.00   1.00    6.42    --   30.00  54.00  60.00   25
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0773637000
_diffrn_orient_matrix_UB_12      0.0270858000
_diffrn_orient_matrix_UB_13      -0.0111312000
_diffrn_orient_matrix_UB_21      0.0487720000
_diffrn_orient_matrix_UB_22      0.0434689000
_diffrn_orient_matrix_UB_23      0.0038710000
_diffrn_orient_matrix_UB_31      0.0057160000
_diffrn_orient_matrix_UB_32      -0.0033413000
_diffrn_orient_matrix_UB_33      -0.0406618000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10152
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.092
_diffrn_reflns_theta_min         3.015
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.777
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         6132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0897P)^2^+0.7720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4281
_reflns_number_total             6132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ay01837j2.cif
_cod_data_source_block           7
_cod_depositor_comments          'Adding full bibliography for 1565406.cif.'
_cod_database_code               1565406
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 O5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C10(H10), C16(H16), C8(H8), C4(H4), C5(H5), C19(H19),
 C21(H21), C22(H22), C20(H20)
;
_shelx_res_checksum              50257
_shelx_hkl_checksum              95685
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.646