Cyclic Dipeptides as Building Units of Nano- and Microdevices: Synthesis, Properties, and Structural Studies
Jeziorna, Agata; Stopczyk, Karolina; Skorupska, Ewa; Luberda-Durnas, Katarzyna; Oszajca, Marcin; Lasocha, Wiesław; Górecki, Marcin; Frelek, Jadwiga; Potrzebowski, Marek J.; Crystal Growth & Design 15 (2015) 5138–; doi:10.1021/acs.cgd.5b01121

data_4516483
_publ_section_title
;
 Cyclic Dipeptides as Building Units of Nano- and Microdevices: Synthesis,
 Properties, and Structural Studies
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5138
_journal_paper_doi               10.1021/acs.cgd.5b01121
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C12 H14 N2 O3, H2 O'
_chemical_formula_sum            'C12 H16 N2 O4'
_chemical_formula_weight         252.27
_chemical_name_systematic
; 
cyclo(L-Tyrosine-L-Alanine) hydrate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'Jana2006 Version : 12/07/2011'
_cell_angle_alpha                90
_cell_angle_beta                 100.561(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1237(5)
_cell_length_b                   6.1915(3)
_cell_length_c                   8.9145(5)
_cell_measurement_temperature    293
_cell_volume                     603.56(5)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical X'Pert PRO MPD diffractometer'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.879
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             268
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        84.981
_pd_meas_2theta_range_min        5.005
_pd_meas_number_of_points        6153
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        84.981
_pd_proc_2theta_range_min        5.005
_pd_proc_ls_background_function  'Manual background'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0484
_pd_proc_ls_prof_wR_expected     0.0125
_pd_proc_ls_prof_wR_factor       0.0785
_refine_ls_goodness_of_fit_all   6.29
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     8
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.0035
_refine_ls_shift/su_mean         0.0017
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0865
_cod_data_source_file            cg5b01121_si_002.cif
_cod_data_source_block           TYRLALAC
_cod_database_code               4516483