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_7715830
_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
'3(C31 H23 Br2 N4 Zn), Br4 Zn, 2.774(C2 H3 N), 0.226(C2 H6 O), Br'
_chemical_formula_sum            'C99 H82.68 Br11 N14.77 O2.23 Zn4'
_chemical_formula_weight         2655.41
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                87.8007(11)
_cell_angle_beta                 84.5345(11)
_cell_angle_gamma                88.1333(12)
_cell_formula_units_Z            2
_cell_length_a                   11.9341(7)
_cell_length_b                   13.9809(8)
_cell_length_c                   29.8353(17)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.26
_cell_volume                     4949.6(5)
_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 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            91894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.786
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    5.455
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2606
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1689
_refine_ls_number_reflns         22705
_refine_ls_number_restraints     3001
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+11.8510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18031
_reflns_number_total             22705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00260a2.cif
_cod_data_source_block           150DGA22_0m
_cod_depositor_comments
'Adding full bibliography for 7715829--7715830.cif.'
_cod_database_code               7715830
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.429
_shelx_estimated_absorpt_t_max   0.612
_shelx_res_checksum              93667