How focussing on hydrogen bonding interactions in amino acids can miss the bigger picture: a high-pressure neutron powder diffraction study of ε-glycine
Moggach, Stephen A.; Marshall, William G.; Rogers, David M.; Parsons, Simon; CrystEngComm 17 (2015) 5315–; doi:10.1039/C5CE00327J

data_7220561
_publ_section_title
;
 How focussing on hydrogen bonding interactions in amino acids can miss
 the bigger picture: a high-pressure neutron powder diffraction study of
 \e-glycine
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5315
_journal_paper_doi               10.1039/C5CE00327J
_journal_volume                  17
_journal_year                    2015
_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
;
epsilon glycine-d5
;
_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_update_record
;
2015-02-11 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.468(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8695(4)
_cell_length_b                   5.7118(3)
_cell_length_c                   5.4416(4)
_cell_measurement_pressure       4.275(15)
_cell_measurement_temperature    298
_cell_volume                     134.289(18)
_diffrn_ambient_temperature      298
_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    1.981
_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        2.522
_pd_proc_ls_prof_wR_factor       2.171
_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.409
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c5ce00327j3.cif
_cod_data_source_block           epsilon_glycine_4.3GPa
_cod_depositor_comments
'Adding full bibliography for 7220561--7220562.cif.'
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               7220561
_pd_proc_ls_prof_r_expected      1.541