Cation-Induced Molecular Switching Based on Reversible Modulation of Peptoid Conformational States.
Schettini, Rosaria; Costabile, Chiara; Della Sala, Giorgio; Iuliano, Veronica; Tedesco, Consiglia; Izzo, Irene; De Riccardis, Francesco; The Journal of organic chemistry 83 (2018) 12648–12663; doi:10.1021/acs.joc.8b01990

data_4035399
_publ_section_title
;
 Cation-Induced Molecular Switching Based on Reversible Modulation of
 Peptoid Conformational States.
;
_journal_issue                   20
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12648
_journal_page_last               12663
_journal_paper_doi               10.1021/acs.joc.8b01990
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C40 H72 N8 O16'
_chemical_formula_sum            'C40 H72 N8 O16'
_chemical_formula_weight         921.05
_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   geom
_audit_creation_date             2018-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                81.985(10)
_cell_angle_beta                 88.534(11)
_cell_angle_gamma                63.761(6)
_cell_formula_units_Z            2
_cell_length_a                   13.3515(19)
_cell_length_b                   13.8729(14)
_cell_length_c                   14.852(3)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.99
_cell_measurement_theta_min      4.65
_cell_volume                     2441.4(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34448
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.519
_diffrn_reflns_theta_min         3.844
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, Blessing, R.H. (1995). Acta Cryst. A51, 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         9098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.5193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7654
_reflns_number_total             9098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b01990_si_002.cif
_cod_data_source_block           ale184_a2_shutter
_cod_original_cell_volume        2441.3(7)
_cod_database_code               4035399
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
2.b Me refined with riding coordinates:
 C30(H30A,H30B,H30C)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C20(H20A,H20B,
 H20C), C25(H25A,H25B,H25C), C35(H35A,H35B,H35C), C40(H40A,H40B,H40C)
;
_shelx_res_checksum              65697
_shelx_hkl_checksum              73687
_olex2_submission_special_instructions 'No special instructions were received'