Two zinc(ii)-based coordination polymers as luminescent sensors for detecting salicylaldehyde with high sensitivity and selectivity
Gang, Ruo-Tong; Zhang, Wen-Jing; Yu, Hai-Jun; Li, Zhen-Hui; Li, Yi-Long; Wu, Xue-Ru; Chen, Ming-Guang; Gao, Shu-Man; Shao, Feng; CrystEngComm 27 (2025) 2944–2951; doi:10.1039/D4CE01236D

data_7250197
_publ_section_title
;
 Two zinc(ii)-based coordination polymers as luminescent sensors for
 detecting salicylaldehyde with high sensitivity and selectivity
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2944
_journal_page_last               2951
_journal_paper_doi               10.1039/D4CE01236D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C34 H24 N6 O4 Zn'
_chemical_formula_sum            'C34 H24 N6 O4 Zn'
_chemical_formula_weight         645.96
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-22
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-23 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                111.631(2)
_cell_angle_beta                 94.164(2)
_cell_angle_gamma                101.933(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1228(5)
_cell_length_b                   11.5907(5)
_cell_length_c                   13.8893(7)
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.244
_cell_measurement_theta_min      2.410
_cell_volume                     1462.16(12)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17331
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_min         1.953
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.2603
_exptl_absorpt_correction_T_min  0.1823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0980 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.7003.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0582P)^2^+0.5113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4548
_reflns_number_total             6020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01236d2.cif
_cod_data_source_block           fsrtg1042d_0m
_cod_depositor_comments
'Adding full bibliography for 7250196--7250197.cif.'
_cod_database_code               7250197
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.878
_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.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), C1(H1), C16(H16), C14(H14), C4(H4), C9(H9), C5(H5), C2(H2), C11(H11),
 C10(H10), C8(H8), C6(H6A), C18(H18), C33(H33), C28(H28), C22(H22), C30(H30),
 C26(H26), C32(H32), C31(H31), C24(H24), C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'