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_4516589
_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
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_chemical_name_common            nilwl09
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
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_cell_measurement_theta_min      2.23
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
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_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.0749
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7469
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_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.14
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         8753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0626P)^2^+0.0597P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
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_reflns_threshold_expression     'I > 2\s(I)'
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