Iterative Evolution of an Abiotic Foldamer Sequence for the Recognition of Guest Molecules with Atomic Precision.
Lautrette, Guillaume; Wicher, Barbara; Kauffmann, Brice; Ferrand, Yann; Huc, Ivan; Journal of the American Chemical Society 138 (2016) 10314–10322; doi:10.1021/jacs.6b05913

data_4130703
_publ_section_title
;
 Iterative Evolution of an Abiotic Foldamer Sequence for the Recognition
 of Guest Molecules with Atomic Precision.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10314
_journal_page_last               10322
_journal_paper_doi               10.1021/jacs.6b05913
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C165 H152 F3 N31 O26, C4 H6 O5, 3.93(C H Cl3)'
_chemical_formula_sum            'C172.93 H161.93 Cl11.79 F3 N31 O31'
_chemical_formula_weight         3645.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 120.124(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.748(6)
_cell_length_b                   20.6649(7)
_cell_length_c                   44.655(3)
_cell_measurement_reflns_used    51331
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      69.0
_cell_measurement_theta_min      6.5
_cell_volume                     39707(6)
_computing_cell_refinement
;
CrystalClear-SM Expert 1.36 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 1.36 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 1.36 (Rigaku, 2012)
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXD (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            194952
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        47.237
_diffrn_reflns_theta_max         47.237
_diffrn_reflns_theta_min         6.508
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 1.36 (Rigaku, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       prism
_exptl_crystal_F_000             15136
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1713
_refine_ls_number_reflns         17916
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      2.079
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.1376
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3487
_refine_ls_wR_factor_ref         0.3700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9536
_reflns_number_total             17916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b05913_si_005.cif
_cod_data_source_block           8_mal
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4130703
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.676
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              8077
_shelx_hkl_checksum              37103
_shelx_fab_checksum              71471