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_7244582
_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         'C54 H38 N28 O14 Zn3, 4(H2 O)'
_chemical_formula_sum            'C54 H46 N28 O18 Zn3'
_chemical_formula_weight         1571.30
_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   mixed
_atom_sites_solution_primary     dual
_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                81.779(3)
_cell_angle_beta                 72.548(2)
_cell_angle_gamma                87.653(3)
_cell_formula_units_Z            1
_cell_length_a                   10.1500(8)
_cell_length_b                   11.7115(10)
_cell_length_c                   13.2760(12)
_cell_measurement_reflns_used    3693
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      25.822
_cell_measurement_theta_min      2.243
_cell_volume                     1490.0(2)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_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  0.0724
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17126
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_min         2.103
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1008 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.3804.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     453
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0646
_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^)+(0.1064P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4084
_reflns_number_total             6096
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra00376g2.cif
_cod_data_source_block           01295_0m
_cod_database_code               7244582
_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. Restrained distances
 H2Wb-H3_$1
 2.3 with sigma of 0.02
 C27A-C26A \\sim N13-N14
 with sigma of 0.02
 H2Wb-O6 \\sim O6-H2Wa
 with sigma of 0.02
3. 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
4. Others
 Fixed Sof: N12(0.5) N12A(0.5) C27(0.5) H27(0.5) N13A(0.5) C26(0.5) H26(0.5)
 N14A(0.5) N13(0.5) C26A(0.5) H26A(0.5) N14(0.5) C27A(0.5) H27A(0.5)
5.a Free rotating group:
 O2W(H2Wa,H2Wb), O3W(H3Wa,H3Wb)
5.b Rotating group:
 O1W(H1Wa,H1Wb)
5.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C26(H26), C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C25(H25), C26A(H26A), C27A(H27A)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'