Molecular two-point recognition of fructosyl valine and fructosyl glycyl histidine in water by fluorescent Zn(II)-terpyridine complexes bearing boronic acids.
Salomón-Flores, María K; Valdes-García, Josue; Viviano-Posadas, Alejandro O; Martínez-Otero, Diego; Barroso-Flores, Joaquín; Bazany-Rodríguez, Iván J; Dorazco-González, Alejandro; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8692–8708; doi:10.1039/d4dt00260a

data_7715829
_publ_section_title
;
 Molecular two-point recognition of fructosyl valine and fructosyl glycyl
 histidine in water by fluorescent Zn(II)-terpyridine complexes bearing
 boronic acids.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8692
_journal_page_last               8708
_journal_paper_doi               10.1039/d4dt00260a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C31 H24 B Br2 N4 O2 Zn, C2 H6 O, (Br), 2(H2 O)'
_chemical_formula_sum            'C33 H34 B Br3 N4 O5 Zn'
_chemical_formula_weight         882.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-05 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.6004(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3543(3)
_cell_length_b                   15.2716(6)
_cell_length_c                   27.3324(10)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.44
_cell_volume                     3483.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39910
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         2.001
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    4.192
_exptl_absorpt_correction_T_max  0.1655
_exptl_absorpt_correction_T_min  0.1119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7964
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+4.2243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7013
_reflns_number_total             7964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00260a2.cif
_cod_data_source_block           049DGA23_0m
_cod_depositor_comments
'Adding full bibliography for 7715829--7715830.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715829
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.266
_shelx_estimated_absorpt_t_max   0.488
_shelx_res_checksum              57334