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_4516480
_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 H13 N2 O3, O'
_chemical_formula_sum            'C12 H13 N2 O4'
_chemical_formula_weight         249.2
_chemical_name_systematic
; 
cyclo(L-Tyrosine-D-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 : 18/01/2015'
_cell_angle_alpha                90
_cell_angle_beta                 106.424(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6891(13)
_cell_length_b                   6.1604(7)
_cell_length_c                   8.8738(12)
_cell_measurement_temperature    293
_cell_volume                     612.92(13)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical X'Pert PRO MPD diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.864
_exptl_crystal_density_diffrn    1.3505
_exptl_crystal_F_000             262
_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 combined with 15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0691
_pd_proc_ls_prof_wR_expected     0.0094
_pd_proc_ls_prof_wR_factor       0.0976
_refine_ls_goodness_of_fit_all   10.38
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    1
_refine_ls_number_parameters     88
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.0336
_refine_ls_shift/su_mean         0.0042
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1365
_refine_ls_wR_factor_gt          0.1365
_cod_data_source_file            cg5b01121_si_002.cif
_cod_data_source_block           TYRDALAO
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        612.93(13)
_cod_database_code               4516480