A study of GUPT-2, a water-stable zinc-based metal‒organic framework as a highly selective and sensitive fluorescent sensor in the detection of Al3+ and Fe3+ ions
Wang, San-Tai; Zheng, Xiao; Zhang, Shu-Hua; Li, Guangzhao; Xiao, Yu; CrystEngComm 23 (2021) 4059–4068; doi:10.1039/D1CE00323B

data_7242745
_publ_section_title
;
 A study of GUPT-2, a water-stable zinc-based metal--organic framework as
 a highly selective and sensitive fluorescent sensor in the detection of
 Al3+ and Fe3+ ions
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4059
_journal_page_last               4068
_journal_paper_doi               10.1039/D1CE00323B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C21 H18 N2 O6 Zn'
_chemical_formula_sum            'C21 H18 N2 O6 Zn'
_chemical_formula_weight         459.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-28 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1026(4)
_cell_length_b                   16.5399(8)
_cell_length_c                   19.7752(7)
_cell_measurement_reflns_used    4115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6580
_cell_measurement_theta_min      3.6050
_cell_volume                     3958.5(3)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_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     22.00  61.00   1.00   25.00    --   18.63 -99.00 120.00   39
  2  \w    -87.00 -61.00   1.00   25.00    --  -18.94 -57.00 150.00   26
  3  \w    -46.00  34.00   1.00   25.00    --  -18.94  77.00   0.00   80
  4  \w    -56.00  54.00   1.00   25.00    --  -18.94  19.00 150.00  110
  5  \w    -88.00   8.00   1.00   25.00    --  -18.94 -77.00-150.00   96
  6  \w    -34.00  -1.00   1.00   25.00    --  -18.94 -57.00-120.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0081815000
_diffrn_orient_matrix_UB_12      -0.0421156000
_diffrn_orient_matrix_UB_13      0.0046218000
_diffrn_orient_matrix_UB_21      0.0052685000
_diffrn_orient_matrix_UB_22      -0.0050282000
_diffrn_orient_matrix_UB_23      -0.0354651000
_diffrn_orient_matrix_UB_31      0.0577920000
_diffrn_orient_matrix_UB_32      0.0064219000
_diffrn_orient_matrix_UB_33      0.0025763000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27503
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_min         3.367
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78697
_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            'metallic light brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+5.7855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2582
_reflns_number_total             4079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00323b2.cif
_cod_data_source_block           GUPT-2
_cod_depositor_comments          'Adding full bibliography for 7242745.cif.'
_cod_database_code               7242745
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C1 H1 O1 N1 Zn1'
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C18-C19
 1.5 with sigma of 0.01
 C15-C14 \\sim C18-C19
 with sigma of 0.02
 C8-C7 \\sim C18-C19
 with sigma of 0.02
 C9-C8 \\sim C18-C19
 with sigma of 0.02
3. Rigid bond restraints
 C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5A, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5A, Zn1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O2 \\sim O5A: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O4) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O4(H4), O3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C11(H11), C13(H13), C17(H17), C21(H21), C4(H4A), C3(H3A),
 C2(H2), C1(H1)
;
_shelx_res_checksum              51018
_shelx_hkl_checksum              16990
_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 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.821