Water-soluble fluorescent chemosensor for sorbitol based on a dicationic diboronic receptor. Crystal structure and spectroscopic studies
Zamora-Moreno, Julio; Salomón-Flores, María K.; Valdes-García, Josue; Pinzón-Vanegas, Cristian; Martínez-Otero, Diego; Barroso-Flores, Joaquín; Villamil-Ramos, Raúl; Romero-Solano, Miguel Á.; Dorazco-González, Alejandro; RSC Advances 13 (2023) 32185–32198; doi:10.1039/D3RA06198A

data_7247652
_publ_section_title
;
 Water-soluble fluorescent chemosensor for sorbitol based on a dicationic
 diboronic receptor. Crystal structure and spectroscopic studies
;
_journal_issue                   46
_journal_name_full               'RSC Advances'
_journal_page_first              32185
_journal_page_last               32198
_journal_paper_doi               10.1039/D3RA06198A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety
'C39 H33 B2 N5 O6, O4 S, 3(C2 H6 O S), 3.201(H2 O)'
_chemical_formula_sum            'C45 H57.41 B2 N5 O16.21 S4'
_chemical_formula_weight         1077.52
_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-2019/3
_audit_update_record
;
2023-07-12 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                95.8776(14)
_cell_angle_beta                 100.6117(14)
_cell_angle_gamma                102.3371(14)
_cell_formula_units_Z            2
_cell_length_a                   11.5675(8)
_cell_length_b                   14.3355(10)
_cell_length_c                   15.8991(11)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.64
_cell_volume                     2503.8(3)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(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  0.0417
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            107739
_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         1.824
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7016
_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            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1132
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.261
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         11433
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0539P)^2^+2.2470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9952
_reflns_number_total             11433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra06198a2.cif
_cod_data_source_block           125DGA23_0m
_cod_database_code               7247652
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.934
_shelx_res_checksum              26530