Molecular Engineering of Self-Assembling Diphenylalanine Analogues Results in the Formation of Distinctive Microstructures
Pellach, Michal; Mondal, Sudipta; Shimon, Linda J. W.; Adler-Abramovich, Lihi; Buzhansky, Ludmila; Gazit, Ehud; Chemistry of Materials 28 (2016) 4341–; doi:10.1021/acs.chemmater.6b01322

data_4003245
_publ_section_title
;
 Molecular Engineering of Self-Assembling Diphenylalanine Analogues
 Results in the Formation of Distinctive Microstructures
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4341
_journal_paper_doi               10.1021/acs.chemmater.6b01322
_journal_volume                  28
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C20 H24 N2 O3'
_chemical_formula_sum            'C20 H24 N2 O3'
_chemical_formula_weight         340.41
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.909(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   15.6387(7)
_cell_length_b                   11.6835(5)
_cell_length_c                   16.3316(11)
_cell_measurement_reflns_used    29627
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.24
_cell_volume                     2637.0(2)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker KappaApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29627
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.795
_diffrn_reflns_theta_min         2.243
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  .99
_exptl_absorpt_correction_T_min  .983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       plate
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 3293 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9687
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.3371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                8490
_reflns_number_total             9687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b01322_si_002.cif
_cod_data_source_block           dihomophe
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4003245
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2013-4
_shelx_res_checksum              5615
_shelx_hkl_checksum              11338