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_1551388
_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            'C188 H186 Cl0 F N36 O36'
_chemical_formula_weight         3544.72
_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                105.041(3)
_cell_angle_beta                 90.103(2)
_cell_angle_gamma                108.356(3)
_cell_formula_units_Z            2
_cell_length_a                   17.5372(14)
_cell_length_b                   19.8099(16)
_cell_length_c                   33.578(3)
_cell_measurement_reflns_used    2867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.966
_cell_measurement_theta_min      1.968
_cell_volume                     10648.0(16)
_computing_cell_refinement       'CrystalClear 1.36'
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_computing_structure_solution    'Superflip (Palatinus, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.726
_diffrn_measurement_device_type  'Partial Chi'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_Laue_measured_fraction_full 0.887
_diffrn_reflns_Laue_measured_fraction_max 0.726
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            50396
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.726
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         39.966
_diffrn_reflns_theta_min         1.368
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.790597
_exptl_absorpt_correction_T_min  0.122343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku CrystalClear 1.36'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       prism
_exptl_crystal_F_000             3726
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0023(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   1.437
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2351
_refine_ls_number_reflns         20804
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.437
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.1538
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.015
_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          0.3813
_refine_ls_wR_factor_ref         0.4228
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11321
_reflns_number_total             20804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2195-s7.cif
_cod_data_source_block           fruc-disym-first
_cod_database_code               1551388
_shelxl_version_number           2013-4
_shelx_res_checksum              31162
_shelx_hkl_checksum              8623
_shelx_fab_checksum              90887