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_4104573
_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            'C146 H178 N20 O29 S6.5'
_chemical_formula_weight         2885.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.4320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5104(2)
_cell_length_b                   21.9149(5)
_cell_length_c                   44.8309(8)
_cell_measurement_temperature    213(2)
_cell_volume                     15073.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            26814
_diffrn_reflns_theta_full        72.37
_diffrn_reflns_theta_max         72.37
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             6120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00012(3)
_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   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1846
_refine_ls_number_reflns         26814
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.1479
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1672P)^2^+21.7168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3638
_refine_ls_wR_factor_ref         0.3927
_reflns_number_gt                18791
_reflns_number_total             26814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9019758_si_003.cif
_cod_data_source_block           ds02
_cod_original_formula_sum        'C146 H178 N20 O29 S6.50'
_cod_database_code               4104573