A study of the high-pressure polymorphs of L-serine using ab initio structures and PIXEL calculations
Wood, Peter A.; Francis, Duncan; Marshall, William G.; Moggach, Stephen A.; Parsons, Simon; Pidcock, Elna; Rohl, Andrew L.; CrystEngComm 10 (2008) 1154–; doi:10.1039/b801571f

data_7201971
_publ_section_title
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 A study of the high-pressure polymorphs of L-serine using ab initio
 structures and PIXEL calculations
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1154
_journal_paper_doi               10.1039/b801571f
_journal_volume                  10
_journal_year                    2008
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_name_common            L-serine-d7
_chemical_name_systematic
;
L-serine-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                   8.48770(68)
_cell_length_b                   9.09431(54)
_cell_length_c                   5.57539(47)
_cell_measurement_pressure       940000
_cell_measurement_temperature    298
_cell_volume                     430.36(6)
_diffrn_ambient_temperature      298
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1221
_diffrn_source                   'Pulsed neutron source'
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Calculated using custom ISIS software.
;
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_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        3.290
_pd_proc_ls_prof_wR_factor       2.974
_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.603
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b801571f.txt
_cod_data_source_block           serine14T
_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 
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_cod_original_cell_volume        430.363(56)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7201971