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_4517355
_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_formula_moiety         'C11 H12 N2 O2'
_chemical_formula_sum            'C11 H12 N2 O2'
_chemical_formula_weight         204.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 101.737(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8828(3)
_cell_length_b                   5.75690(10)
_cell_length_c                   9.30540(10)
_cell_measurement_reflns_used    12508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.0830
_cell_measurement_theta_min      4.7720
_cell_volume                     990.41(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44t (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44t (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44t (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 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20526
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.323
_diffrn_reflns_theta_min         4.784
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44t (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0424P)^2^+0.6646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2014
_reflns_number_total             2132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn9b07307_si_003.cif
_cod_data_source_block           DLTrp
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517355
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.878
_oxdiff_exptl_absorpt_empirical_full_min 0.676
_oxdiff_exptl_absorpt_empirical_full_max 1.374
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              63458
_shelx_hkl_checksum              87635