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_1551384
_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_absolute_configuration unk
_chemical_formula_sum            'C206 H209 N40 O40'
_chemical_formula_weight         3885.14
_space_group_crystal_system      triclinic
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_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                81.76(3)
_cell_angle_beta                 88.25(3)
_cell_angle_gamma                82.41(3)
_cell_formula_units_Z            2
_cell_length_a                   17.018(3)
_cell_length_b                   19.782(4)
_cell_length_c                   33.512(7)
_cell_measurement_reflns_used    2439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.170
_cell_measurement_theta_min      1.181
_cell_volume                     11067(4)
_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 0.454
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.2310
_diffrn_reflns_av_unetI/netI     0.2455
_diffrn_reflns_Laue_measured_fraction_full 0.454
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62554
_diffrn_reflns_point_group_measured_fraction_full 0.449
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         22.170
_diffrn_reflns_theta_min         1.181
_diffrn_source                   'FIP BM30A beamline'
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       needle
_exptl_crystal_F_000             4267
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Flack x determined using 4678 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   1.2(10)
_refine_ls_extinction_coef       0.0025(5)
_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   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4626
_refine_ls_number_reflns         35952
_refine_ls_number_restraints     9954
_refine_ls_restrained_S_all      9.066
_refine_ls_R_factor_all          0.2522
_refine_ls_R_factor_gt           0.1217
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.017
_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          0.2979
_refine_ls_wR_factor_ref         0.4099
_reflns_Friedel_coverage         0.974
_reflns_Friedel_fraction_full    0.443
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                14073
_reflns_number_total             35952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2195-s3.cif
_cod_data_source_block           fructose
_cod_depositor_comments
;

2022-04-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C411 H417 N81 O80'
_cod_original_formula_weight         7771.28
_cod_original_formula_units_Z            1
_cod_database_code               1551384
_shelxl_version_number           2013-4
_shelx_res_checksum              36547
_shelx_hkl_checksum              40922
_shelx_fab_checksum              10279