Substituent Effects on the Self-Assembly/Coassembly and Hydrogelation of Phenylalanine Derivatives.
Liyanage, Wathsala; Nilsson, Bradley L.; Langmuir : the ACS journal of surfaces and colloids 32 (2016) 787–799; doi:10.1021/acs.langmuir.5b03227

data_4516588
_publ_section_title
;
 Substituent Effects on the Self-Assembly/Coassembly and Hydrogelation of
 Phenylalanine Derivatives.
;
_journal_issue                   3
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              787
_journal_page_last               799
_journal_paper_doi               10.1021/acs.langmuir.5b03227
_journal_volume                  32
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_formula_moiety         '0.7(C25 H20 N2 O4), 0.3(C24 H20 N2 O6)'
_chemical_formula_sum            'C24.7 H20 N2 O4.6'
_chemical_formula_weight         418.42
_chemical_name_common            nilwl06
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.747(3)
_cell_length_b                   15.850(7)
_cell_length_c                   22.201(10)
_cell_measurement_reflns_used    1306
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      19.20
_cell_measurement_theta_min      2.24
_cell_volume                     2022.3(17)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2403
_diffrn_reflns_av_sigmaI/netI    0.1117
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20557
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                1233
_reflns_number_total             2087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la5b03227_si_004.cif
_cod_data_source_block           nilwl06
_cod_original_cell_volume        2022.2(16)
_cod_database_code               4516588