High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa
S. A. Moggach; W. G. Marshall; S. Parsons; Acta Crystallographica, Section B 62 (2006) 815–825; doi:10.1107/S010876810601799X

data_2100592
_publ_section_title
;High-pressure neutron diffraction study of L-serine-I and L-serine-II,
and the structure of L-serine-III at 8.1 GPa
;
_journal_coeditor_code           BS5027
_journal_date_accepted           2006-05-15
_journal_date_recd_electronic    2005-11-23
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              815
_journal_page_last               825
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810601799X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_name_common            Serine
_chemical_name_systematic
;
L-serine-d7
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_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_length_a                   8.3096(3)
_cell_length_b                   8.5950(3)
_cell_length_c                   5.4647(3)
_cell_measurement_pressure       4500000
_cell_measurement_reflns_used    1101
_cell_measurement_temperature    298
_cell_volume                     390.29(3)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1101
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Calculated using custom ISIS software.
;
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.385
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            bs5027.cif
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               2100592