Boronic Acid-Based Bipyridinium Salts as Tunable Receptors for Monosaccharides and α-Hydroxycarboxylates
Soya Gamsey; Aaron Miller; Marilyn M. Olmstead; Christine M. Beavers; Lacie C. Hirayama; Sulolit Pradhan; Ritchie A. Wessling; Bakthan Singaram; Journal of the American Chemical Society 129 (2007) 1278–1286; doi:10.1021/ja066567i

data_4109050
_publ_section_title
;
 Boronic Acid-Based Bipyridinium Salts as Tunable Receptors for
 Monosaccharides and \a-Hydroxycarboxylates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1278
_journal_page_last               1286
_journal_paper_doi               10.1021/ja066567i
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C106 H90 B6 N6 O32 S6, 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C108 H102 B6 N6 O36 S6'
_chemical_formula_weight         2317.18
_chemical_name_common            (BBV)3(HPTS)2.2CH3OH.2H2O
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.126(2)
_cell_angle_beta                 90.323(2)
_cell_angle_gamma                105.605(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5930(12)
_cell_length_b                   13.9110(17)
_cell_length_c                   20.342(2)
_cell_measurement_reflns_used    2675
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.3
_cell_volume                     2550.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_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  0.1020
_diffrn_reflns_av_sigmaI/netI    0.1489
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26407
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       needle
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0062(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         10432
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                5162
_reflns_number_total             10432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066567isi20060911_104203.cif
_cod_data_source_block           cb02
_cod_database_code               4109050