Boronate esters for the binding and detection of low molecular weight volatile amines.
Li, Xiaoning; Boyt, James; Cai, Min; Sloope, Steven; Lackovic, Luke T.; Smith, Mark D.; Lavigne, John J.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3120–3126; doi:10.1039/d5dt02760h

data_7720215
_publ_section_title
;
 Boronate esters for the binding and detection of low molecular weight
 volatile amines.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3120
_journal_page_last               3126
_journal_paper_doi               10.1039/d5dt02760h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C16 H10 B2 F2 O4 S, 2(C16 H36 N), C D Cl3'
_chemical_formula_sum            'C49 H82 B2 Cl3 D F2 N2 O4 S'
_chemical_formula_weight         963.21
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-04 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.5180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0779(12)
_cell_length_b                   14.3138(7)
_cell_length_c                   17.3460(9)
_cell_measurement_reflns_used    7683
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.313
_cell_measurement_theta_min      2.232
_cell_volume                     5306.6(5)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66206
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         1.712
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       'square block'
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.057
_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     576
_refine_ls_number_reflns         10874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0736P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7942
_reflns_number_total             10874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02760h2.cif
_cod_data_source_block           ixn842
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C49 H82 D B2 Cl3 F2 N2 O4 S'
_cod_database_code               7720215
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.945
_shelx_res_checksum              23380
_shelx_hkl_checksum              9031