Two bis-ligand-coordinated Zn(ii)-MOFs for luminescent sensing of ions, antibiotics and pesticides in aqueous solutions
Zhou, Zhao-Di; Li, Shi-Qi; Liu, Yin; Du, Bin; Shen, Yuan-Yue; Yu, Bao-Yi; Wang, Chong-Chen; RSC Advances 12 (2022) 7780–7788; doi:10.1039/D2RA00376G

data_7244583
_publ_section_title
;
 Two bis-ligand-coordinated Zn(ii)-MOFs for luminescent sensing of ions,
 antibiotics and pesticides in aqueous solutions
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              7780
_journal_page_last               7788
_journal_paper_doi               10.1039/D2RA00376G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C33 H19 N7 O8 Zn2'
_chemical_formula_sum            'C33 H19 N7 O8 Zn2'
_chemical_formula_weight         772.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-05-07
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2021-05-07 deposited with the CCDC.	2022-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 90
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   7.6389(9)
_cell_length_b                   17.543(2)
_cell_length_c                   23.531(3)
_cell_measurement_reflns_used    2921
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      23.77
_cell_measurement_theta_min      2.47
_cell_volume                     3153.4(7)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1640
_diffrn_reflns_av_unetI/netI     0.1649
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26810
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.483
_diffrn_reflns_theta_min         2.084
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0789 after correction.
The Ratio of minimum to maximum transmission is 0.7251.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.898
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(8)
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     768
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.1202
_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^)+(0.1473P)^2^+32.7563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2991
_refine_ls_wR_factor_ref         0.3548
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                3283
_reflns_number_total             6416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra00376g2.cif
_cod_data_source_block           24_pl
_cod_database_code               7244583
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.93(8) 0.07(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
N6 \\sim N5 \\sim C33 \\sim N2A \\sim N1A \\sim C33A \\sim C32 \\sim C32A \\sim
N7 \\sim N3A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.01
Uanis(O6) \\sim Ueq, Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: O6(0.5) O2A(0.5) O2(0.5) O6A(0.5) N6(0.5) N5(0.5) C32(0.5)
 H32(0.5) N7(0.5) C33(0.5) H33(0.5) N1A(0.5) N2A(0.5) C33A(0.5) H33A(0.5)
 N3A(0.5) C32A(0.5) H32A(0.5) H3(0.5) C11A(0.5) H11A(0.5) C24A(0.5) H24A(0.5)
 H18(0.5) H19(0.5) C21A(0.5) H21A(0.5) C22A(0.5) H22A(0.5) C23A(0.5) H23A(0.5)
 C9A(0.5) H9A(0.5) C10A(0.5) H10A(0.5) C9(0.5) H9(0.5) C8(0.5) H8(0.5) H7(0.5)
 H6(0.5) C11(0.5) H11(0.5) C10(0.5) H10(0.5) H15(0.5) H16(0.5) C24(0.5)
 H24(0.5) C23(0.5) H23(0.5) C22(0.5) H22(0.5) C21(0.5) H21(0.5) H4(0.5)
 C8A(0.5) H8A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C33A(H33A), C32A(H32A), C25(H25), C27(H27), C26(H26),
 C29(H29), C3(H3), C11A(H11A), C24A(H24A), C18(H18), C19(H19), C21A(H21A),
 C22A(H22A), C23A(H23A), C9A(H9A), C10A(H10A), C9(H9), C8(H8), C7(H7), C6(H6),
 C11(H11), C10(H10), C15(H15), C16(H16), C24(H24), C23(H23), C22(H22), C21(H21),
  C4(H4), C31(H31), C8A(H8A)
6.b Fitted pentagon refined as free rotating group:
 N6(N5,C32,N7,C33), N1A(N2A,C33A,N3A,C32A)
6.c Fitted hexagon refined as free rotating group:
 C24A(C18,C19,C21A,C22A,C23A), C9(C8,C7,C6,C11,C10), C15(C16,C24,C23,C22,C21)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'