Stable bifunctional ZnII-based sensor toward acetylacetone and l-histidine via a fluorescence red shift and turn-on effect
Yao, Shu-Li; Xu, Hui; Zheng, Teng-Fei; Peng, Yan; Liu, Sui-Jun; Chen, Jing-Lin; Wen, He-Rui; CrystEngComm  (2022) –; doi:10.1039/D2CE00026A

data_7244396
_publ_section_title
;
 Stable bifunctional ZnII-based sensor toward acetylacetone and
 l-histidine via a fluorescence red shift and turn-on effect
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00026A
_journal_year                    2022
_chemical_formula_sum            'C27 H18 N6 O4 Zn'
_chemical_formula_weight         555.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-12-09 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.5160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1975(3)
_cell_length_b                   10.1011(3)
_cell_length_c                   11.0443(3)
_cell_measurement_reflns_used    8249
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.85
_cell_volume                     1125.09(6)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13621
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Flake
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6240
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         1981
_refine_ls_number_restraints     379
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0442P)^2^+0.7025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1786
_reflns_number_total             1981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00026a2.cif
_cod_data_source_block           1_a
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7244396
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.763
_shelx_res_checksum              48803
_shelx_hkl_checksum              31716