An Enantioselective Fluorescent Sensor for Sugar Acids
Jianzhang Zhao; Matthew G. Davidson; Mary F. Mahon; Gabriele Kociok-Köhn; Tony D. James; Journal of the American Chemical Society 126 (2004) 16179–16186; doi:10.1021/ja046289s

data_4113254
_publ_contact_author_address
;Department of Chemistry,
University of Bath,
Bath BA2 7AY UK
;
_publ_contact_author_email       t.d.james@bath.ac.uk
_publ_contact_author_name        'Tony D James'
_publ_section_title
;
 An Enantioselective Fluorescent Sensor for Sugar Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16179
_journal_page_last               16186
_journal_paper_doi               10.1021/ja046289s
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C92.5 H93 B4 Cl N4 O8'
_chemical_formula_weight         1467.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.2590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4250(3)
_cell_length_b                   25.9430(6)
_cell_length_c                   14.7080(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     4322.4(2)
_computing_data_reduction        'Denzo, Scalepack (otwinowski & Minor, 1997'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.1299
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24320
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       0.0097(8)
_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   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         15366
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                8946
_reflns_number_total             15366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046289ssi20040628_052445.cif
_cod_data_source_block           c:\x-ray\papers\tony\k03tdj1
_cod_original_formula_sum        'C92.50 H93 B4 Cl N4 O8'
_cod_database_code               4113254