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_1551389
_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            'C191 H189 Cl6 F2 N35 O36'
_chemical_formula_weight         3801.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                74.98(3)
_cell_angle_beta                 89.62(3)
_cell_angle_gamma                71.99(3)
_cell_formula_units_Z            2
_cell_length_a                   17.554(4)
_cell_length_b                   19.747(4)
_cell_length_c                   33.398(7)
_cell_measurement_temperature    100(2)
_cell_volume                     10600(5)
_computing_cell_refinement       'XDS (W. Kabsch, 2010)'
_computing_data_collection       'X-nemo ESRF FIP'
_computing_data_reduction        'XDS (W. Kabsch, 2010)'
_computing_molecular_graphics    'Wingx, (Farrugia, 1999)'
_computing_publication_material  'Wingx, (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip, (L. Palatinus, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.733
_diffrn_measured_fraction_theta_max 0.684
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           'synchrotron radiation ESRF FIP'
_diffrn_radiation_wavelength     0.85043
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.733
_diffrn_reflns_Laue_measured_fraction_max 0.684
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            41958
_diffrn_reflns_point_group_measured_fraction_full 0.733
_diffrn_reflns_point_group_measured_fraction_max 0.684
_diffrn_reflns_theta_full        30.681
_diffrn_reflns_theta_max         31.572
_diffrn_reflns_theta_min         2.021
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       prism
_exptl_crystal_F_000             4628
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.047(2)
_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   1.527
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2432
_refine_ls_number_reflns         28320
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.527
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.1265
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.019
_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          0.3559
_refine_ls_wR_factor_ref         0.3790
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19799
_reflns_number_total             28320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2195-s8.cif
_cod_data_source_block           D-L-fruc-disym
_cod_original_cell_volume        10600(4)
_cod_database_code               1551389
_shelxl_version_number           2013-4
_shelx_res_checksum              41668
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_shelx_fab_checksum              59149