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_4130707
_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
'C136 H126 N28 O22, C4 H6 O6, 1.74(C H Cl3) 3.33(H2 O)'
_chemical_formula_sum            'C141.74 H140.4 Cl5.22 N28 O31.34'
_chemical_formula_weight         2922.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.640(4)
_cell_length_b                   22.540(5)
_cell_length_c                   39.400(8)
_cell_measurement_reflns_used    5760
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      60.2
_cell_measurement_theta_min      18.7
_cell_volume                     17092(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 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1436
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            102755
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        49.749
_diffrn_reflns_theta_max         49.749
_diffrn_reflns_theta_min         2.270
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.685
_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    1.136
_exptl_crystal_description       plate
_exptl_crystal_F_000             6105
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1569
_refine_ls_number_reflns         17292
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.841
_refine_ls_R_factor_all          0.2255
_refine_ls_R_factor_gt           0.1937
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_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          0.4856
_refine_ls_wR_factor_ref         0.5086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10183
_reflns_number_total             17292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b05913_si_002.cif
_cod_data_source_block           4_tar
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C141.74 H140.40 Cl5.22 N28 O31.34'
_cod_database_code               4130707
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.679
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              4829
_shelx_hkl_checksum              77234
_shelx_fab_checksum              95328