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_4130702
_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 O5, 6.74(C H Cl3), 0.99(H2 O)'
_chemical_formula_sum            'C189.74 H179.72 Cl20.22 F4 N33 O33.99'
_chemical_formula_weight         4258.94
_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                68.47(3)
_cell_angle_beta                 71.98(3)
_cell_angle_gamma                87.32(3)
_cell_formula_units_Z            4
_cell_length_a                   21.947(4)
_cell_length_b                   31.682(6)
_cell_length_c                   32.585(7)
_cell_measurement_reflns_used    65580
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      0.83
_cell_volume                     19985(9)
_computing_cell_refinement       'XDS (W. Kabsch, 2010)'
_computing_data_collection       'X-nemo ESRF FIP'
_computing_data_reduction        'XDS (W. Kabsch, 2010)'
_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      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  BM30
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.85043
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.1288
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65580
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        23.889
_diffrn_reflns_theta_max         23.889
_diffrn_reflns_theta_min         0.829
_diffrn_source                   'ESRF FIP, BM30'
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       prism
_exptl_crystal_F_000             8803
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0021(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   1.577
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4271
_refine_ls_number_reflns         33265
_refine_ls_number_restraints     860
_refine_ls_restrained_S_all      1.569
_refine_ls_R_factor_all          0.2350
_refine_ls_R_factor_gt           0.1604
_refine_ls_shift/su_max          0.010
_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          0.4103
_refine_ls_wR_factor_ref         0.4591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18411
_reflns_number_total             33265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b05913_si_007.cif
_cod_data_source_block           gl385
_cod_original_cell_volume        19986(9)
_cod_database_code               4130702
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              79848
_shelx_hkl_checksum              97344