Chromophore Formation in Resorcinarene Solutions and the Visual Detection of Mono- and Oligosaccharides
Ming He; Rolanda J. Johnson; Jorge O. Escobedo; Patricia A. Beck; Kyu Kwang Kim; Nadia N. St. Luce; Claude J. Davis; Patrick T. Lewis; Frank R. Fronczek; Bruce J. Melancon; Anthony A. Mrse; W. Dale Treleaven; Robert M. Strongin; Journal of the American Chemical Society 124 (2002) 5000–5009; doi:10.1021/ja017713h

data_4114784
_publ_section_title
;
 Chromophore Formation in Resorcinarene Solutions and the Visual Detection
 of Mono- and Oligosaccharides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5000
_journal_page_last               5009
_journal_paper_doi               10.1021/ja017713h
_journal_volume                  124
_journal_year                    2002
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C32 H32 O8, 2(C H4 O)'
_chemical_formula_sum            'C34 H40 O10'
_chemical_formula_weight         608.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0627(4)
_cell_length_b                   13.6940(4)
_cell_length_c                   16.0505(5)
_cell_measurement_reflns_used    4217
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     3090.92(16)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'direct_methods (SIR, Altomare, et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14994
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.61
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.090
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+2.5932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.145
_refine_ls_wR_factor_ref         0.165
_reflns_number_gt                3626
_reflns_number_total             4660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja017713h_s2.cif
_cod_data_source_block           Strongin4
_cod_original_sg_symbol_H-M      'P n m a '
_cod_database_code               4114784