Aromatic Oligoamide β-Sheet Foldamers.
Sebaoun, Laure; Maurizot, Victor; Granier, Thierry; Kauffmann, Brice; Huc, Ivan; Journal of the American Chemical Society 136 (2014) 2168–2174; doi:10.1021/ja412729s

data_4120579
_publ_section_title
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 Aromatic Oligoamide \b-Sheet Foldamers.
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_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2168
_journal_page_last               2174
_journal_paper_doi               10.1021/ja412729s
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C87 H101 Cl6 N12 O20 S'
_chemical_formula_weight         1879.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                85.29(3)
_cell_angle_beta                 67.30(3)
_cell_angle_gamma                83.12(3)
_cell_formula_units_Z            2
_cell_length_a                   15.248(3)
_cell_length_b                   16.890(3)
_cell_length_c                   19.555(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4609.1(19)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.770
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.770
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38726
_diffrn_reflns_point_group_measured_fraction_full 0.770
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         59.266
_diffrn_reflns_theta_min         3.530
_exptl_absorpt_coefficient_mu    2.536
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1970
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0003(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   1.337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         12862
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.343
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.1364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_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          0.3537
_refine_ls_wR_factor_ref         0.3777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7913
_reflns_number_total             12862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja412729s_si_010.cif
_cod_data_source_block           17mshelxd
_cod_original_cell_volume        4609.2(19)
_cod_database_code               4120579
_shelxl_version_number           2013-4
_shelx_res_checksum              64298
_shelx_hkl_checksum              89465