Hydrogen Bonded Oligohydrazide Foldamers and Their Recognition for Saccharides
Jun-Li Hou; Xue-Bin Shao; Guang-Ju Chen; Yan-Xia Zhou; Xi-Kui Jiang; Zhan-Ting Li; Journal of the American Chemical Society 126 (2004) 12386–12394; doi:10.1021/ja047436p

data_4113004
_publ_section_title
;
 Hydrogen Bonded Oligohydrazide Foldamers and Their Recognition for
 Saccharides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12386
_journal_page_last               12394
_journal_paper_doi               10.1021/ja047436p
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C44 H58 N4 O12'
_chemical_formula_weight         834.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.165(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6912(17)
_cell_length_b                   14.5859(18)
_cell_length_c                   22.778(3)
_cell_measurement_reflns_used    1359
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.585
_cell_measurement_theta_min      4.567
_cell_volume                     4502.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1177
_diffrn_reflns_av_sigmaI/netI    0.2529
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26847
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56639
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.386
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.707
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         10354
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.738
_refine_ls_R_factor_all          0.2541
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.124
_refine_ls_shift/su_mean         0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                2442
_reflns_number_total             10354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047436psi20040502_124000.cif
_cod_data_source_block           cd24109
_cod_database_code               4113004