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_4517735
_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_sum            'C30 H26 N2 O2'
_chemical_formula_weight         446.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1900(12)
_cell_length_b                   11.100(2)
_cell_length_c                   33.820(7)
_cell_measurement_reflns_used    26271
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.21
_cell_measurement_theta_min      1.5
_cell_volume                     2323.7(8)
_computing_cell_refinement       'EDNA autoprocess'
_computing_data_collection       'MX Cube3'
_computing_data_reduction        'EDNA autoprocess'
_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 0.981
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'single axis goniostat'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.1162
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            8694
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         31.215
_diffrn_reflns_theta_min         1.355
_diffrn_source                   'ESRF ID29'
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'EDNA XDS autoprocess'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 1429 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0975P)^2^+0.0614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                4037
_reflns_number_total             4623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn0c01654_si_002.cif
_cod_data_source_block           cyclodipdip
_cod_database_code               4517735
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              87161
_shelx_hkl_checksum              63539