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_1546930
_publ_section_title
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 \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        beta-glycine-d5
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.261(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0907(2)
_cell_length_b                   6.25954(16)
_cell_length_c                   5.38710(19)
_cell_measurement_pressure       0
_cell_measurement_temperature    290
_cell_volume                     157.709(10)
_diffrn_ambient_temperature      290
_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    1.686
_pd_block_diffractogram_id       RT
_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        3.21969435
_pd_proc_ls_prof_wR_factor       3.55009557
_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.977798177
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    21
_refine_ls_number_parameters     62
_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           beta_glycine_290K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        157.710(10)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1546930
_pd_proc_ls_prof_r_expected      3.63070382