A water-stable zinc(ii)‒organic framework as an “on‒off‒on” fluorescent sensor for detection of Fe3+ and reduced glutathione
Wang, Xiao-Qing; Tang, Jing; Ma, Xuehui; Wu, Dan; Yang, Jie; CrystEngComm 23 (2021) 1243–1250; doi:10.1039/D0CE01741H

data_7241946
_publ_section_title
;
 A water-stable zinc(ii)--organic framework as an
 &#x201C;on--off--on&#x201D; fluorescent sensor for detection of Fe3+ and
 reduced glutathione
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1243
_journal_page_last               1250
_journal_paper_doi               10.1039/D0CE01741H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '2(H2 O), 0.33(C162 H102 N12 O36 Zn9)'
_chemical_formula_sum            'C54 H38 N4 O14 Zn3'
_chemical_formula_weight         1162.99
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.0232(19)
_cell_length_b                   14.0232(19)
_cell_length_c                   25.446(7)
_cell_measurement_reflns_used    4616
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.352
_cell_measurement_theta_min      2.318
_cell_volume                     4333.6(15)
_computing_cell_refinement       'SAINT V6.36A (?, 2016)'
_computing_data_reduction        'SAINT V6.36A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26097
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         2.318
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.891
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7182
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0828P)^2^+0.5416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4037
_reflns_number_total             7182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01741h2.cif
_cod_data_source_block           190628d_sq
_cod_depositor_comments          'Adding full bibliography for 7241946.cif.'
_cod_original_cell_volume        4333.6(17)
_cod_database_code               7241946
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.97(3)
 0.03(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
O6: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Riding coordinates:
 O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C4(H4), C6(H6), C16(H16), C20(H20), C17(H17), C19(H19),
 C11(H11), C13(H13), C14(H14), C10(H10), C26(H26), C25(H25), C27(H27), C22(H22),
  C24(H24)
;
_shelx_res_checksum              79802
_shelx_fab_checksum              67242
_olex2_submission_special_instructions 'No special instructions were received'