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_4130706
_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
'C179 H165 F4 N33 O28, C4 H6 O6, C6 H14, 6.18(C H Cl3), 1.73(H2 O)'
_chemical_formula_sum            'C195.18 H194.65 Cl18.55 F4 N33 O35.73'
_chemical_formula_weight         4307.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                73.88(3)
_cell_angle_beta                 76.97(3)
_cell_angle_gamma                69.57(3)
_cell_formula_units_Z            2
_cell_length_a                   21.071(4)
_cell_length_b                   24.247(5)
_cell_length_c                   25.223(5)
_cell_measurement_reflns_used    84019
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      56.0
_cell_measurement_theta_min      1.8
_cell_volume                     11482(5)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0664
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77366
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        54.237
_diffrn_reflns_theta_max         54.237
_diffrn_reflns_theta_min         1.842
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    2.647
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       prism
_exptl_crystal_F_000             4468
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.672
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2332
_refine_ls_number_reflns         27061
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.679
_refine_ls_R_factor_all          0.2266
_refine_ls_R_factor_gt           0.1841
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_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          0.4481
_refine_ls_wR_factor_ref         0.4747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15119
_reflns_number_total             27061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b05913_si_006.cif
_cod_data_source_block           9_tar
_cod_database_code               4130706
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.504
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              46320
_shelx_hkl_checksum              24848