Nanosized Hybrid Oligoamide Foldamers: Aromatic Templates for the Folding of Multiple Aliphatic Units
David Sánchez-García; Brice Kauffmann; Takahiro Kawanami; Hirotaka Ihara; Makoto Takafuji; Marie-Hélène Delville; Ivan Huc; Journal of the American Chemical Society 131 (2009) 8642–8648; doi:10.1021/ja9019758

data_4104576
_publ_section_title
;
 Nanosized Hybrid Oligoamide Foldamers: Aromatic Templates for the Folding
 of Multiple Aliphatic Units
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8642
_journal_page_last               8648
_journal_paper_doi               10.1021/ja9019758
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C280 H303 N46 O47.5 S2'
_chemical_formula_weight         5136.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.04
_cell_angle_beta                 81.50
_cell_angle_gamma                79.64
_cell_formula_units_Z            2
_cell_length_a                   20.668
_cell_length_b                   24.598
_cell_length_c                   27.320
_cell_measurement_temperature    100(2)
_cell_volume                     13320.462
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'synchrotron radiation'
_diffrn_radiation_type           'synchrotron radiaition'
_diffrn_radiation_wavelength     0.82650
_diffrn_reflns_av_R_equivalents  0.1666
_diffrn_reflns_av_sigmaI/netI    0.1115
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            107802
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             5434
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0073(13)
_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   1.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3377
_refine_ls_number_reflns         29060
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.861
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.1842
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4528
_refine_ls_wR_factor_ref         0.4677
_reflns_number_gt                24173
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9019758_si_006.cif
_cod_data_source_block           20mer
_cod_original_cell_volume        13320.1
_cod_original_formula_sum        'C280 H303 N46 O47.50 S2'
_cod_database_code               4104576