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_4120578
_publ_section_title
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 Aromatic Oligoamide \b-Sheet Foldamers.
;
_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            'C78 H90 N12 O17'
_chemical_formula_weight         1467.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.922(3)
_cell_length_b                   22.269(5)
_cell_length_c                   30.117(6)
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      72.3
_cell_measurement_theta_min      2.0
_cell_volume                     9128(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXD-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.414
_diffrn_measured_fraction_theta_max 0.761
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.414
_diffrn_reflns_Laue_measured_fraction_max 0.761
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15365
_diffrn_reflns_point_group_measured_fraction_full 0.414
_diffrn_reflns_point_group_measured_fraction_max 0.761
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         49.082
_diffrn_reflns_theta_min         2.488
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       plate
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0000
_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   1.758
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         6849
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.755
_refine_ls_R_factor_all          0.1933
_refine_ls_R_factor_gt           0.1732
_refine_ls_shift/su_max          0.045
_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          0.4199
_refine_ls_wR_factor_ref         0.4539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4779
_reflns_number_total             6849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja412729s_si_008.cif
_cod_data_source_block           ls185
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        9128(3)
_cod_database_code               4120578
_shelxl_version_number           2013-4
_shelx_res_checksum              69300
_shelx_hkl_checksum              54146
_shelx_fab_checksum              90489