Effect of High Pressure on the Crystal Structures of Polymorphs of Glycine
Dawson, Alice; Allan, David R.; Belmonte, Scott A.; Clark, Stewart J.; David, William I. F.; McGregor, Pamela A.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay; Crystal Growth & Design 5 (2005) 1415–; doi:10.1021/cg049716m

data_4504974
_publ_section_title
;
 Effect of High Pressure on the Crystal Structures of Polymorphs of
 Glycine
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1415
_journal_paper_doi               10.1021/cg049716m
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C2 H5 N1 O2'
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.07
_chemical_name_systematic        'Epsilon glycine'
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                90
_cell_angle_beta                 116.682(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8887(10)
_cell_length_b                   5.7541(11)
_cell_length_c                   5.4419(11)
_cell_volume                     136.78(5)
_diffrn_ambient_pressure         4.3
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  Silicon
_diffrn_radiation_wavelength     0.4654
_pd_meas_2theta_range_max        24
_pd_meas_2theta_range_min        4
_pd_proc_ls_background_function
;
6-term Chebychev polynomial with coefficients:
1253.03763`_1.04886201  
410.280542`_1.39218484 
-110.977184`_1.1018855 
-8.82835721`_1.12595769 
-0.621670533`_0.962202213 
-9.21216573`_0.951704159
;
_pd_proc_ls_pref_orient_corr
; 
Spherical harmonic expansion to 4th order.

            y00   !she_eps_c00  1.00000
            y20   she_eps_c20   0.07833`_0.10384
            y22p  she_eps_c22p -0.77821`_0.05136
            y22m  she_eps_c22m  0.22447`_0.20043
            y40   she_eps_c40   0.21229`_0.06600
            y42p  she_eps_c42p -0.13827`_0.03443
            y42m  she_eps_c42m  0.03867`_0.05674
            y44p  she_eps_c44p  0.29618`_0.12305
            y44m  she_eps_c44m -0.01985`_0.07228

;
_pd_proc_ls_profile_function
;
Lorentzian & Gaussian strain convolutionsfollowing Balzar.
TOPAS refined values:
        Strain_G(@, 1.44377`_0.02687)        
                Strain_L(@, 0.57083`_0.03064)    
The figures after _ are s.u.s
;
_pd_proc_ls_prof_R_factor        1.007
_pd_proc_ls_prof_wR_expected
;? 
A Pawley fit gave Rwp=1.35
;
_pd_proc_ls_prof_wR_factor       1.350
_refine_ls_goodness_of_fit_all   0.514
_refine_ls_hydrogen_treatment    Z-matrix
_refine_ls_number_constraints    2
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      sigma
_oxford_structure_analysis_title 'Epsilon glycine at 4.3 GPa in Pn'
_cod_data_source_file            cg049716msi20050403_032703.cif
_cod_data_source_block           epsilon
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        136.781(50)
_cod_original_sg_symbol_H-M      Pn
_cod_original_formula_sum        'C2 H5 N1 O2'
_cod_database_code               4504974