Iterative design of a helically folded aromatic oligoamide sequence for the selective encapsulation of fructose
Nagula Chandramouli; Yann Ferrand; Guillaume Lautrette; Brice Kauffmann; Cameron David Mackereth; Michel Laguerre; Didier Dubreuil; Ivan Huc; Nature Chemistry 7 (2015) 334–341; doi:10.1038/nchem.2195

data_1551385
_publ_section_title
;
 Iterative design of a helically folded aromatic oligoamide sequence for
 the selective encapsulation of fructose
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              334
_journal_page_last               341
_journal_paper_doi               10.1038/nchem.2195
_journal_volume                  7
_journal_year                    2015
_chemical_formula_sum            'C206 H210 N40 O40'
_chemical_formula_weight         3886.13
_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
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 101.9260(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   24.4430(6)
_cell_length_b                   21.3714(5)
_cell_length_c                   46.5745(10)
_cell_measurement_reflns_used    879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.513
_cell_measurement_theta_min      2.386
_cell_volume                     23804.5(10)
_computing_cell_refinement       'CrystalClear 1.36'
_computing_data_collection       'CrystalClear 1.36'
_computing_data_reduction        'CrystalClear 1.36'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip (Palatinus, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.875
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            119248
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.513
_diffrn_reflns_theta_min         2.386
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       needle
_exptl_crystal_F_000             8184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00000
_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   1.470
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2533
_refine_ls_number_reflns         39610
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.482
_refine_ls_R_factor_all          0.2254
_refine_ls_R_factor_gt           0.1677
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4601
_refine_ls_wR_factor_ref         0.5103
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16630
_reflns_number_total             39610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2195-s4.cif
_cod_data_source_block           mannose
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1551385
_shelxl_version_number           2013-4
_shelx_res_checksum              74267
_shelx_hkl_checksum              62900
_shelx_fab_checksum              31969