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_1551386
_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            'C412 H420 N80 O82'
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_space_group_crystal_system      triclinic
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                69.39(3)
_cell_angle_beta                 73.89(3)
_cell_angle_gamma                68.09(3)
_cell_formula_units_Z            2
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_cell_length_b                   31.720(6)
_cell_length_c                   32.140(6)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      0.754
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_computing_cell_refinement       'XDS Package (Kabsch, 2010)'
_computing_data_collection       'X-NEMO, ESRF FIP BM30A'
_computing_data_reduction        'XDS Package (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip, (Palatinus, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.479
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           'synchrotron radiation'
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_diffrn_reflns_av_R_equivalents  0.0637
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_diffrn_reflns_Laue_measured_fraction_full 0.479
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
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_diffrn_reflns_theta_max         21.804
_diffrn_reflns_theta_min         0.754
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
_exptl_crystal_F_000             8861
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0032(3)
_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_R_factor_gt           0.1380
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.012
_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          0.4015
_refine_ls_wR_factor_ref         0.4328
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27003
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2195-s5.cif
_cod_data_source_block           glucose
_cod_original_cell_volume        25466(12)
_cod_database_code               1551386
_shelxl_version_number           2013-4
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