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_1551387
_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            'C205 H206 N40 O45'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_cell_angle_beta                 93.860(8)
_cell_angle_gamma                103.065(6)
_cell_formula_units_Z            2
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_cell_length_c                   25.9639(19)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.418
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_computing_cell_refinement       'CrystalClear 1.36'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip (Palatinus, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54148
_diffrn_reflns_av_R_equivalents  0.0831
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_diffrn_reflns_Laue_measured_fraction_full 0.924
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_theta_max         72.418
_diffrn_reflns_theta_min         1.954
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       prism
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.05
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_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00002
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.2346
_refine_ls_R_factor_gt           0.1719
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.030
_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          0.4644
_refine_ls_wR_factor_ref         0.5136
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14912
_reflns_number_total             39576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2195-s6.cif
_cod_data_source_block           xylose
_cod_original_cell_volume        11237.3(9)
_cod_database_code               1551387
_shelxl_version_number           2013-4
_shelx_res_checksum              48491
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_shelx_fab_checksum              53975