Diphenylalanine-Derivative Peptide Assemblies with Increased Aromaticity Exhibit Metal-like Rigidity and High Piezoelectricity.
Basavalingappa, Vasantha; Bera, Santu; Xue, Bin; O'Donnell, Joseph; Guerin, Sarah; Cazade, Pierre-Andre; Yuan, Hui; Haq, Ehtsham Ul; Silien, Christophe; Tao, Kai; Shimon, Linda J. W.; Tofail, Syed A. M.; Thompson, Damien; Kolusheva, Sofiya; Yang, Rusen; Cao, Yi; Gazit, Ehud; ACS nano  (2020) –; doi:10.1021/acsnano.0c01654

data_4517737
_publ_section_title
;
 Diphenylalanine-Derivative Peptide Assemblies with Increased Aromaticity
 Exhibit Metal-like Rigidity and High Piezoelectricity.
;
_journal_name_full               'ACS nano'
_journal_paper_doi               10.1021/acsnano.0c01654
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C30 H29 N2 O3, C2 F3 O2, H2 O'
_chemical_formula_sum            'C32 H31 F3 N2 O6'
_chemical_formula_weight         596.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 92.6050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.87840(10)
_cell_length_b                   9.48840(10)
_cell_length_c                   13.01760(10)
_cell_measurement_reflns_used    12868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.5230
_cell_measurement_theta_min      4.9250
_cell_volume                     1465.66(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Rigaku XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22981
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_min         4.930
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 2259 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5711
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0571P)^2^+0.3877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                5417
_reflns_number_total             5711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn0c01654_si_005.cif
_cod_data_source_block           eh166dipdip
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4517737
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.739
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              36492
_shelx_hkl_checksum              52379