ζ-Glycine: insight into the mechanism of a polymorphic phase transition
Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G.; IUCrJ 4 (2017) 569–574; doi:10.1107/S205225251701096X

data_1546928
_publ_section_title
;
 \z-Glycine: insight into the mechanism of a polymorphic phase transition
;
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first              569
_journal_page_last               574
_journal_paper_doi               10.1107/S205225251701096X
_journal_volume                  4
_journal_year                    2017
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C2 D5 N O2'
_chemical_formula_sum            'C2 D5 N O2'
_chemical_formula_weight         80.097
_chemical_name_systematic        zeta-glycine-d5
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'I 1'
_space_group_name_H-M_alt        'I 1'
_cell_angle_alpha                85.815(5)
_cell_angle_beta                 114.456(5)
_cell_angle_gamma                104.136(5)
_cell_formula_units_Z            2
_cell_length_a                   5.1000(4)
_cell_length_b                   6.2850(3)
_cell_length_c                   5.4295(3)
_cell_measurement_pressure       0
_cell_measurement_temperature    100
_cell_volume                     153.545(18)
_diffrn_ambient_temperature      100
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_diffrn_measurement_device_type  'PEARL, ISIS'
_diffrn_radiation_type           Neutron
_diffrn_source                   'Pulsed neutron source'
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Calculated using custom ISIS software.
;
_exptl_crystal_density_diffrn    1.732
_pd_block_diffractogram_id       100K
_pd_char_colour                  Colourless
_pd_char_particle_morphology     Block
_pd_instr_dist_spec/detc         600
_pd_instr_dist_src/spec          12600
_pd_instr_location               'ISIS, Rutherford Appleton Laboratory'
_pd_meas_2theta_fixed            90
_pd_meas_scan_method             Time-of-flight
_pd_proc_info_data_reduction
;
Custom ISIS software
;
_pd_proc_info_excluded_regions
;
excluded short TOF region above

;
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr
; 
Modelling of preferred orientation was found to be unnecessary.
;
_pd_proc_ls_profile_function
;
Voigt function convoluted with a back-to-back double exponential.
;
_pd_proc_ls_prof_R_factor        2.86617175
_pd_proc_ls_prof_wR_factor       3.08785325
_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.36489139
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    22
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            lq5008.cif
_cod_data_source_block           zeta_glycine_100K
_cod_original_cell_volume        153.545(17)
_cod_original_sg_symbol_Hall     I1
_cod_original_sg_symbol_H-M      I1
_cod_database_code               1546928
_pd_proc_ls_prof_r_expected      2.26234356