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_7250196
_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         'C58 H48 N6 O8 Zn2, C4 H9 N O'
_chemical_formula_sum            'C62 H57 N7 O9 Zn2'
_chemical_formula_weight         1174.88
_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                76.3070(10)
_cell_angle_beta                 88.3710(10)
_cell_angle_gamma                82.6310(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6377(3)
_cell_length_b                   15.5333(4)
_cell_length_c                   18.4376(5)
_cell_measurement_reflns_used    8829
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.119
_cell_measurement_theta_min      2.274
_cell_volume                     2659.60(13)
_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 0.997
_diffrn_measured_fraction_theta_max 0.992
_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  0.0745
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33517
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.268
_diffrn_reflns_theta_min         1.967
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.2613
_exptl_absorpt_correction_T_min  0.1844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1534 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.7057.
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             1220
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0548P)^2^+1.8725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7942
_reflns_number_total             11835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01236d2.cif
_cod_data_source_block           fsrtg1039b_0m
_cod_depositor_comments
'Adding full bibliography for 7250196--7250197.cif.'
_cod_database_code               7250196
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.918
_shelx_estimated_absorpt_t_min   0.837
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C21(H21A,H21B), C48(H48A,H48B), C7(H7A,H7B), C8(H8A,
 H8B)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C42(H42), C46(H46), C15(H15), C18(H18), C44(H44), C20(H20),
 C56(H56), C54(H54), C51(H51), C3(H3), C53(H53), C29(H29), C4(H4), C24(H24),
 C11(H11), C32(H32), C52(H52), C58(H58), C35(H35), C12(H12), C61(H61), C25(H25),
  C33(H33), C34(H34), C26(H26), C27(H27), C60(H60), C59(H59)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'