Alanine at 13.6 GPa and its pressure-induced amorphisation at 15 GPa
Funnell, Nicholas P.; Marshall, William G.; Parsons, Simon; CrystEngComm 13 (2011) 5841–; doi:10.1039/c1ce05487b

data_7206539
_publ_section_title
;
 Alanine at 13.6 GPa and its pressure-induced amorphisation at 15 GPa
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5841
_journal_paper_doi               10.1039/c1ce05487b
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C3 D7 N O2'
_chemical_formula_sum            'C3 D7 N O2'
_chemical_formula_weight         96.11
_chemical_name_systematic
;
L-alanine-d7
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.18289(48)
_cell_length_b                   11.1940(12)
_cell_length_c                   5.43875(53)
_cell_measurement_pressure       11.75(2)
_cell_measurement_temperature    315
_cell_volume                     315.54(5)
_diffrn_ambient_temperature      315
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_probe          neutron
_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    2.023
_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
;
?

;
_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        5.151
_pd_proc_ls_prof_wR_factor       4.672
_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.320
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c1ce05487b.txt
_cod_data_source_block           alanine_11.74_GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        315.541(55)
_cod_database_code               7206539
_pd_proc_ls_prof_r_expected      3.539