Self-Assembly of Aromatic Amino Acid Enantiomers into Supramolecular Materials of High Rigidity.
Bera, Santu; Xue, Bin; Rehak, Pavel; Jacoby, Guy; Ji, Wei; Shimon, Linda J. W.; Beck, Roy; Král, Petr; Cao, Yi; Gazit, Ehud; ACS nano  (2020) –; doi:10.1021/acsnano.9b07307

data_4517356
_publ_section_title
;
 Self-Assembly of Aromatic Amino Acid Enantiomers into Supramolecular
 Materials of High Rigidity.
;
_journal_name_full               'ACS nano'
_journal_paper_doi               10.1021/acsnano.9b07307
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_sum            'C18 H22 N2 O4'
_chemical_formula_weight         330.37
_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   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 97.019(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7941(2)
_cell_length_b                   6.00130(10)
_cell_length_c                   31.0223(7)
_cell_measurement_reflns_used    12906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.5860
_cell_measurement_theta_min      5.0980
_cell_volume                     1624.96(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24674
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.009
_diffrn_reflns_theta_min         4.308
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Flack x determined using 2278 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0888
_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^)+(0.1431P)^2^+5.3699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2655
_refine_ls_wR_factor_ref         0.2664
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.918
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                5677
_reflns_number_total             5912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn9b07307_si_002.cif
_cod_data_source_block           D-Phe
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4517356
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              798
_shelx_hkl_checksum              50789