Design and synthesis of a turn-off fluorescent sensor based on a multifunctional Zn(ii) coordination polymer for the detection of Fe3+, Hg2+ and 4-nitrophenol
Zhao, Bo; Lu, Jiangfeng; Liu, Hao; Li, Senlin; Sun, Qiaozhen; Zhang, Bingguang; CrystEngComm 26 (2024) 1319–1327; doi:10.1039/D3CE01174G

data_7248269
_publ_section_title
;
 Design and synthesis of a turn-off fluorescent sensor based on a
 multifunctional Zn(ii) coordination polymer for the detection of Fe3+,
 Hg2+ and 4-nitrophenol
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1319
_journal_page_last               1327
_journal_paper_doi               10.1039/D3CE01174G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C27 H20 N4 O4 Zn'
_chemical_formula_sum            'C27 H20 N4 O4 Zn'
_chemical_formula_weight         529.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.12.08 svn.r3473 for OlexSys, GUI svn.r5433)
;
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.927(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.861(2)
_cell_length_b                   12.3810(11)
_cell_length_c                   17.8166(17)
_cell_measurement_reflns_used    2149
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.049
_cell_measurement_theta_min      2.450
_cell_volume                     4847.6(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14480
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_min         2.817
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0499 before and 0.0403 after correction. The Ratio of minimum to maximum transmission is 0.8812. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5562
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0574P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2686
_reflns_number_total             5562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01174g2.cif
_cod_data_source_block           SQZ4_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7248269
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C10A-C9A
 1.4 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O3, O4, C6, C7, C8, C9, C10, C11, C12, O3A, O4A, C7A, C8A, C9A, C10A, C11A,
 C12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O3A)=Sof(O4A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(O3)=Sof(O4)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C10)=Sof(C11)=
 Sof(H11)=Sof(C12)=Sof(H12)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A)
5.c :
 C15(H15)
;
_shelx_res_checksum              39969