# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Simon Parsons'
_publ_contact_author_email       S.PARSONS@ED.AC.UK

_publ_section_title              
;
A Study of the High-Pressure Polymorphs of L-Serine
Using Ab Initio Structures and PIXEL Calculations
;
loop_
_publ_author_name
'Simon Parsons'
'Duncan J. Francis'
'William G Marshall'
'Stephen A Moggach'
'Elna Pidcock'
;
A.L.Rohl
;
'Peter Wood'

# Attachment 'combined.cif'

data_serine7T
_database_code_depnum_ccdc_archive 'CCDC 676135'

_chemical_name_systematic        
;
L-serine-d7
;
_chemical_name_common            L-serine-d7

_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_melting_point          ?
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

_cell_length_a                   8.57203(67)
_cell_length_b                   9.30117(49)
_cell_length_c                   5.60429(45)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     446.830(55)

loop_
_symmetry_equiv_pos_as_xyz
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'

_cell_measurement_temperature    298
_cell_measurement_pressure       76000 #0.076(8) GPa
_cell_measurement_reflns_used    1004

_cell_special_details            
;
Cell parameters included in refinement
;
_exptl_crystal_density_diffrn    1.666
_cell_formula_units_Z            4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             ?

_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_particle_morphology     Block
_pd_char_colour                  Colourless

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS software.
;

_pd_instr_location               'ISIS, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      298
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            ?
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_monochromator  ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source

;

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_number            1263

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12600
_pd_instr_dist_spec/detc         600
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_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_prof_R_factor        3.222
_pd_proc_ls_prof_wR_factor       2.845
#_pd_proc_ls_prof_R_expected 1.821
_refine_ls_goodness_of_fit_all   1.562

_refine_ls_matrix_type           sparse
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          <0.001

_pd_proc_info_excluded_regions   
;
excluded short TOF region above

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.88457(17) 0.80584(14) 0.35904(26) 1 1.174(20)
C2 C 0 0.92107(27) 0.75896(21) 0.61578(44) 1 1.174(20)
C3 C 0 0.92033(48) 0.59504(40) 0.63279(70) 1 1.174(20)
N1 N 0 0.80060(38) 0.81866(30) 0.77982(70) 1 1.174(20)
O1 O 0 0.77209(31) 0.88488(27) 0.32186(56) 1 1.174(20)
O2 O 0 0.97676(31) 0.75714(28) 0.20414(59) 1 1.174(20)
O3 O 0 0.77171(62) 0.53614(54) 0.57629(89) 1 1.174(20)
D1 D 0 1.03284(45) 0.79665(40) 0.67172(94) 1 1.760(30)
D2 D 0 0.95010(69) 0.56684(61) 0.81169(95) 1 1.760(30)
D3 D 0 1.00466(62) 0.55524(57) 0.50921(92) 1 1.760(30)
D4 D 0 0.69521(52) 0.76990(44) 0.75652(95) 1 1.760(30)
D5 D 0 0.83098(63) 0.80534(51) 0.95426(91) 1 1.760(30)
D6 D 0 0.78427(52) 0.92599(45) 0.75306(94) 1 1.760(30)
D7 D 0 0.7286(13) 0.5008(11) 0.7178(18) 1 1.760(30)

data_serine14T
_database_code_depnum_ccdc_archive 'CCDC 676136'
# serine at 0.940(8) GPa

_chemical_name_systematic        
;
L-serine-d7
;
_chemical_name_common            L-serine-d7

_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_melting_point          ?
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

_cell_length_a                   8.48770(68)
_cell_length_b                   9.09431(54)
_cell_length_c                   5.57539(47)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     430.363(56)

loop_
_symmetry_equiv_pos_as_xyz
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'

_cell_measurement_temperature    298
_cell_measurement_pressure       940000 #0.940(8) GPa

_cell_special_details            
;
Cell parameters included in refinement
;
_exptl_crystal_density_diffrn    1.730
_cell_formula_units_Z            4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             ?

_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_particle_morphology     Block
_pd_char_colour                  Colourless

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS software.
;

_pd_instr_location               'ISIS, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      298
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            ?
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_monochromator  ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source

;

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_number            1221

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12600
_pd_instr_dist_spec/detc         600
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_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_prof_R_factor        3.290
_pd_proc_ls_prof_wR_factor       2.974
#_pd_proc_ls_prof_R_expected 1.855
_refine_ls_goodness_of_fit_all   1.603

_refine_ls_matrix_type           sparse
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          <0.001

_pd_proc_info_excluded_regions   
;
excluded short TOF region above

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.88598(18) 0.80481(15) 0.35761(27) 1 1.174(20)
C2 C 0 0.92301(27) 0.75697(22) 0.61569(45) 1 1.174(20)
C3 C 0 0.92285(49) 0.58932(41) 0.63278(70) 1 1.174(20)
N1 N 0 0.80114(39) 0.81766(31) 0.78057(70) 1 1.174(20)
O1 O 0 0.77210(32) 0.88530(28) 0.32024(57) 1 1.174(20)
O2 O 0 0.97927(32) 0.75528(29) 0.20191(59) 1 1.174(20)
O3 O 0 0.77296(63) 0.52863(56) 0.57599(90) 1 1.174(20)
D1 D 0 1.03576(45) 0.79587(41) 0.67191(94) 1 1.760(30)
D2 D 0 0.95301(70) 0.56057(63) 0.81261(95) 1 1.760(30)
D3 D 0 1.00816(62) 0.54888(59) 0.50856(92) 1 1.760(30)
D4 D 0 0.69487(53) 0.76747(45) 0.75716(95) 1 1.760(30)
D5 D 0 0.83186(64) 0.80413(53) 0.95591(91) 1 1.760(30)
D6 D 0 0.78426(53) 0.92739(46) 0.75367(95) 1 1.760(30)
D7 D 0 0.7263(16) 0.4987(13) 0.7198(21) 1 1.760(30)

data_serine20T
_database_code_depnum_ccdc_archive 'CCDC 676137'

_chemical_name_systematic        
;
L-serine-d7
;
_chemical_name_common            L-serine-d7

_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_melting_point          ?
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

_cell_length_a                   8.44354(73)
_cell_length_b                   8.96414(56)
_cell_length_c                   5.55463(50)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     420.425(59)

loop_
_symmetry_equiv_pos_as_xyz
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'

_cell_measurement_temperature    298
_cell_measurement_pressure       1613000 #1.613(9) GPa

_cell_special_details            
;
Cell parameters included in refinement
;
_exptl_crystal_density_diffrn    1.771
_cell_formula_units_Z            4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             ?

_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_particle_morphology     Block
_pd_char_colour                  Colourless

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS software.
;

_pd_instr_location               'ISIS, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      298
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            ?
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_monochromator  ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source

;

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_number            1195

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12600
_pd_instr_dist_spec/detc         600
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_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_prof_R_factor        3.142
_pd_proc_ls_prof_wR_factor       2.848
#_pd_proc_ls_prof_R_expected 1.976
_refine_ls_goodness_of_fit_all   1.481

_refine_ls_matrix_type           sparse
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          <0.001

_pd_proc_info_excluded_regions   
;
excluded short TOF region above

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.88708(18) 0.80400(16) 0.35650(27) 1 1.174(20)
C2 C 0 0.92443(28) 0.75556(23) 0.61554(45) 1 1.174(20)
C3 C 0 0.92473(50) 0.58548(42) 0.63269(71) 1 1.174(20)
N1 N 0 0.80176(39) 0.81684(32) 0.78104(71) 1 1.174(20)
O1 O 0 0.77239(32) 0.88540(29) 0.31899(57) 1 1.174(20)
O2 O 0 0.98099(32) 0.75398(30) 0.20022(60) 1 1.174(20)
O3 O 0 0.77422(63) 0.52355(57) 0.57569(90) 1 1.174(20)
D1 D 0 1.03766(46) 0.79529(42) 0.67198(95) 1 1.760(30)
D2 D 0 0.95513(71) 0.55638(64) 0.81320(96) 1 1.760(30)
D3 D 0 1.01059(63) 0.54465(60) 0.50801(93) 1 1.760(30)
D4 D 0 0.69508(54) 0.76567(47) 0.75754(96) 1 1.760(30)
D5 D 0 0.83268(65) 0.80319(54) 0.95704(92) 1 1.760(30)
D6 D 0 0.78449(54) 0.92812(47) 0.75404(96) 1 1.760(30)
D7 D 0 0.7252(20) 0.4975(17) 0.7206(26) 1 1.760(30)

data_serine28T
_database_code_depnum_ccdc_archive 'CCDC 676138'

_chemical_name_systematic        
;
L-serine-d7
;
_chemical_name_common            L-serine-d7

_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_melting_point          ?
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

_cell_length_a                   8.39175(69)
_cell_length_b                   8.80598(51)
_cell_length_c                   5.52187(50)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     408.052(55)

loop_
_symmetry_equiv_pos_as_xyz
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'

_cell_measurement_temperature    298
_cell_measurement_pressure       2625000 #2.625(9)GPa

_cell_special_details            
;
Cell parameters included in refinement
;
_exptl_crystal_density_diffrn    1.825
_cell_formula_units_Z            4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             ?

_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_particle_morphology     Block
_pd_char_colour                  Colourless

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS software.
;

_pd_instr_location               'ISIS, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      298
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            ?
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_monochromator  ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source

;

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_number            1160

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12600
_pd_instr_dist_spec/detc         600
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_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_prof_R_factor        3.085
_pd_proc_ls_prof_wR_factor       2.848
#_pd_proc_ls_prof_R_expected 1.917
_refine_ls_goodness_of_fit_all   1.481

_refine_ls_matrix_type           sparse
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          <0.001

_pd_proc_info_excluded_regions   
;
excluded short TOF region above

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.88874(19) 0.80279(19) 0.35483(29) 1 1.174(20)
C2 C 0 0.92652(29) 0.75362(25) 0.61540(46) 1 1.174(20)
C3 C 0 0.92751(51) 0.58048(44) 0.63266(72) 1 1.174(20)
N1 N 0 0.80284(40) 0.81554(34) 0.78188(72) 1 1.174(20)
O1 O 0 0.77301(33) 0.88523(31) 0.31709(58) 1 1.174(20)
O2 O 0 0.98343(33) 0.75222(32) 0.19762(61) 1 1.174(20)
O3 O 0 0.77632(65) 0.51689(59) 0.57532(91) 1 1.174(20)
D1 D 0 1.04028(47) 0.79447(44) 0.67217(96) 1 1.760(30)
D2 D 0 0.95821(72) 0.55098(66) 0.81423(97) 1 1.760(30)
D3 D 0 1.01407(64) 0.53924(62) 0.50724(94) 1 1.760(30)
D4 D 0 0.69571(55) 0.76307(49) 0.75824(97) 1 1.760(30)
D5 D 0 0.83401(66) 0.80177(56) 0.95893(93) 1 1.760(30)
D6 D 0 0.78501(55) 0.92876(50) 0.75472(97) 1 1.760(30)
D7 D 0 0.7244(31) 0.4960(26) 0.7213(38) 1 1.760(30)

data_serine34T
_database_code_depnum_ccdc_archive 'CCDC 676139'

_chemical_name_systematic        
;
L-serine-d7
;
_chemical_name_common            L-serine-d7

_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_melting_point          ?
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

_cell_length_a                   8.35471(71)
_cell_length_b                   8.70622(53)
_cell_length_c                   5.49678(53)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     399.824(57)

loop_
_symmetry_equiv_pos_as_xyz
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'

_cell_measurement_temperature    298
_cell_measurement_pressure       3458000 # 3.458(10) GPa

_cell_special_details            
;
Cell parameters included in refinement
;
_exptl_crystal_density_diffrn    1.862
_cell_formula_units_Z            4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             ?

_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_particle_morphology     Block
_pd_char_colour                  Colourless

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS software.
;

_pd_instr_location               'ISIS, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      298
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            ?
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_monochromator  ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source

;

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_number            1135

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12600
_pd_instr_dist_spec/detc         600
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_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_prof_R_factor        3.049
_pd_proc_ls_prof_wR_factor       2.522
#_pd_proc_ls_prof_R_expected 1.961
_refine_ls_goodness_of_fit_all   1.287

_refine_ls_matrix_type           sparse
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          <0.001

_pd_proc_info_excluded_regions   
;
excluded short TOF region above

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.89010(21) 0.80180(21) 0.35345(31) 1 1.174(20)
C2 C 0 0.92821(30) 0.75217(27) 0.61521(48) 1 1.174(20)
C3 C 0 0.92978(52) 0.57706(46) 0.63255(73) 1 1.174(20)
N1 N 0 0.80378(42) 0.81444(37) 0.78245(73) 1 1.174(20)
O1 O 0 0.77359(34) 0.88483(33) 0.31555(59) 1 1.174(20)
O2 O 0 0.98538(34) 0.75093(34) 0.19552(62) 1 1.174(20)
O3 O 0 0.77813(67) 0.51228(61) 0.57495(92) 1 1.174(20)
D1 D 0 1.04235(48) 0.79384(46) 0.67225(97) 1 1.760(30)
D2 D 0 0.96072(73) 0.54731(68) 0.81495(98) 1 1.760(30)
D3 D 0 1.01685(65) 0.53560(64) 0.50656(95) 1 1.760(30)
D4 D 0 0.69635(56) 0.76103(51) 0.75871(98) 1 1.760(30)
D5 D 0 0.83513(67) 0.80059(58) 0.96031(94) 1 1.760(30)
D6 D 0 0.78550(56) 0.92890(52) 0.75517(98) 1 1.760(30)
D7 D 0 0.7243(42) 0.4949(36) 0.7214(51) 1 1.760(30)

data_serine40T
_database_code_depnum_ccdc_archive 'CCDC 676140'

_chemical_name_systematic        
;
L-serine-d7
;
_chemical_name_common            L-serine-d7

_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_melting_point          ?
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

_cell_length_a                   8.32162(60)
_cell_length_b                   8.62427(43)
_cell_length_c                   5.47386(41)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     392.847(46)

loop_
_symmetry_equiv_pos_as_xyz
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'

_cell_measurement_temperature    298
_cell_measurement_pressure       4270000 #4.270(8)GPa

_cell_special_details            
;
Cell parameters included in refinement
;
_exptl_crystal_density_diffrn    1.895
_cell_formula_units_Z            4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             ?

_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_particle_morphology     Block
_pd_char_colour                  Colourless

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS software.
;

_pd_instr_location               'ISIS, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      298
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            ?
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_monochromator  ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source

;

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_number            1114

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12600
_pd_instr_dist_spec/detc         600
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_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_prof_R_factor        2.735
_pd_proc_ls_prof_wR_factor       2.232
#_pd_proc_ls_prof_R_expected 1.567
_refine_ls_goodness_of_fit_all   1.424

_refine_ls_matrix_type           sparse
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          <0.001

_pd_proc_info_excluded_regions   
;
excluded short TOF region above

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.89143(23) 0.80083(24) 0.35211(33) 1 1.174(20)
C2 C 0 0.92985(31) 0.75084(29) 0.61497(49) 1 1.174(20)
C3 C 0 0.93198(54) 0.57407(48) 0.63238(74) 1 1.174(20)
N1 N 0 0.80472(43) 0.81333(39) 0.78291(74) 1 1.174(20)
O1 O 0 0.77419(36) 0.88430(36) 0.31405(61) 1 1.174(20)
O2 O 0 0.98725(36) 0.74976(36) 0.19352(63) 1 1.174(20)
O3 O 0 0.77994(69) 0.50823(63) 0.57453(93) 1 1.174(20)
D1 D 0 1.04430(49) 0.79325(48) 0.67224(98) 1 1.760(30)
D2 D 0 0.96314(74) 0.54413(69) 0.81554(99) 1 1.760(30)
D3 D 0 1.01953(67) 0.53248(66) 0.50586(96) 1 1.760(30)
D4 D 0 0.69703(58) 0.75910(54) 0.75906(99) 1 1.760(30)
D5 D 0 0.83624(68) 0.79945(60) 0.96151(95) 1 1.760(30)
D6 D 0 0.78601(57) 0.92882(54) 0.75551(99) 1 1.760(30)
D7 D 0 0.7246(55) 0.4935(47) 0.7213(66) 1 1.760(30)

data_serine43T
_database_code_depnum_ccdc_archive 'CCDC 676141'

_chemical_name_systematic        
;
L-serine-d7
;
_chemical_name_common            L-serine-d7

_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_melting_point          ?
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

_cell_length_a                   8.30986(53)
_cell_length_b                   8.59508(39)
_cell_length_c                   5.46585(36)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     390.392(40)

loop_
_symmetry_equiv_pos_as_xyz
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'

_cell_measurement_temperature    298
_cell_measurement_pressure       4514000 #4.514(15) GPa

_cell_special_details            
;
Cell parameters included in refinement
;
_exptl_crystal_density_diffrn    1.907
_cell_formula_units_Z            4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             ?

_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_particle_morphology     Block
_pd_char_colour                  Colourless

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS software.
;

_pd_instr_location               'ISIS, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      298
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            ?
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_monochromator  ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source

;

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_number            1102

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12600
_pd_instr_dist_spec/detc         600
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_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_prof_R_factor        2.720
_pd_proc_ls_prof_wR_factor       2.223
#_pd_proc_ls_prof_R_expected 1.659
_refine_ls_goodness_of_fit_all   1.340

_refine_ls_matrix_type           sparse
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          <0.001

_pd_proc_info_excluded_regions   
;
excluded short TOF region above

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.89183(23) 0.80054(25) 0.35171(34) 1 1.174(20)
C2 C 0 0.93035(32) 0.75042(30) 0.61495(50) 1 1.174(20)
C3 C 0 0.93265(54) 0.57305(49) 0.63238(74) 1 1.174(20)
N1 N 0 0.80499(43) 0.81300(40) 0.78314(74) 1 1.174(20)
O1 O 0 0.77434(36) 0.88419(37) 0.31359(61) 1 1.174(20)
O2 O 0 0.98783(36) 0.74938(37) 0.19289(64) 1 1.174(20)
O3 O 0 0.78046(70) 0.50685(64) 0.57446(94) 1 1.174(20)
D1 D 0 1.04493(50) 0.79306(49) 0.67230(98) 1 1.760(30)
D2 D 0 0.96388(75) 0.54303(70) 0.81582(99) 1 1.760(30)
D3 D 0 1.02037(67) 0.53139(67) 0.50568(96) 1 1.760(30)
D4 D 0 0.69720(58) 0.75850(55) 0.75926(99) 1 1.760(30)
D5 D 0 0.83657(68) 0.79910(61) 0.96200(95) 1 1.760(30)
D6 D 0 0.78614(58) 0.92887(55) 0.75570(99) 1 1.760(30)
D7 D 0 0.7248(59) 0.4927(51) 0.7213(72) 1 1.760(30)

data_serine50T
_database_code_depnum_ccdc_archive 'CCDC 676142'

_chemical_name_systematic        
;
L-serine-d7
;
_chemical_name_common            L-serine-d7

_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_melting_point          ?
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

_cell_length_a                   6.87000(33)
_cell_length_b                   9.63731(56)
_cell_length_c                   5.60664(30)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     371.206(34)

loop_
_symmetry_equiv_pos_as_xyz
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'

_cell_measurement_temperature    298
_cell_measurement_pressure       5199000 #5.199(16) GPa

_cell_special_details            
;
Cell parameters included in refinement
;
_exptl_crystal_density_diffrn    2.006
_cell_formula_units_Z            4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             ?

_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_particle_morphology     Block
_pd_char_colour                  Colourless

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS software.
;

_pd_instr_location               'ISIS, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      298
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            ?
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_monochromator  ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source

;

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_number            1063

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12600
_pd_instr_dist_spec/detc         600
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_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_prof_R_factor        2.879
_pd_proc_ls_prof_wR_factor       2.555
#_pd_proc_ls_prof_R_expected 1.541
_refine_ls_goodness_of_fit_all   1.658

_refine_ls_matrix_type           sparse
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          <0.001

_pd_proc_info_excluded_regions   
;
excluded short TOF region above

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.85842(36) 0.78310(51) 0.46473(68) 1 0.933(19)
C2 C 0 0.90861(67) 0.75096(63) 0.7176(11) 1 0.933(19)
C3 C 0 0.8805(12) 0.59573(94) 0.7719(16) 1 0.933(19)
N1 N 0 0.77748(94) 0.83469(77) 0.8818(16) 1 0.933(19)
O1 O 0 0.78261(84) 0.89546(72) 0.4246(15) 1 0.933(19)
O2 O 0 0.89555(86) 0.69402(73) 0.3018(16) 1 0.933(19)
O3 O 0 0.6735(15) 0.5740(12) 0.7763(19) 1 0.933(19)
D1 D 0 1.0593(10) 0.77675(82) 0.7574(16) 1 1.400(28)
D2 D 0 0.9456(17) 0.5696(13) 0.9430(20) 1 1.400(28)
D3 D 0 0.9488(14) 0.5327(11) 0.6343(20) 1 1.400(28)
D4 D 0 0.6353(11) 0.80652(86) 0.8526(19) 1 1.400(28)
D5 D 0 0.8149(15) 0.8146(11) 1.0558(19) 1 1.400(28)
D6 D 0 0.7955(11) 0.93838(86) 0.8459(19) 1 1.400(28)
D7 D 0 0.6397(21) 0.4742(15) 0.8057(26) 1 1.400(28)

data_serine55T
_database_code_depnum_ccdc_archive 'CCDC 676143'

_chemical_name_systematic        
;
L-serine-d7
;
_chemical_name_common            L-serine-d7

_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_melting_point          ?
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

_cell_length_a                   6.81067(43)
_cell_length_b                   9.62266(69)
_cell_length_c                   5.59344(31)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     366.576(40)

loop_
_symmetry_equiv_pos_as_xyz
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'

_cell_measurement_temperature    298
_cell_measurement_pressure       5700000 #5.700(17) GPa

_cell_special_details            
;
Cell parameters included in refinement
;
_exptl_crystal_density_diffrn    2.031
_cell_formula_units_Z            4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             ?

_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_particle_morphology     Block
_pd_char_colour                  Colourless

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS software.
;

_pd_instr_location               'ISIS, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      298
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            ?
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_monochromator  ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source

;

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_number            1049

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12600
_pd_instr_dist_spec/detc         600
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_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_prof_R_factor        2.939
_pd_proc_ls_prof_wR_factor       2.596
#_pd_proc_ls_prof_R_expected 1.616
_refine_ls_goodness_of_fit_all   1.606

_refine_ls_matrix_type           sparse
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          <0.001

_pd_proc_info_excluded_regions   
;
excluded short TOF region above

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.85842(36) 0.78310(51) 0.46473(68) 1 0.933(19)
C2 C 0 0.90905(67) 0.75091(63) 0.7182(11) 1 0.933(19)
C3 C 0 0.8807(12) 0.59545(94) 0.7726(16) 1 0.933(19)
N1 N 0 0.77678(94) 0.83476(77) 0.8828(16) 1 0.933(19)
O1 O 0 0.78195(85) 0.89563(72) 0.4245(15) 1 0.933(19)
O2 O 0 0.89587(86) 0.69388(73) 0.3014(16) 1 0.933(19)
O3 O 0 0.6719(15) 0.5736(12) 0.7770(19) 1 0.933(19)
D1 D 0 1.0611(10) 0.77674(82) 0.7581(16) 1 1.400(28)
D2 D 0 0.9463(17) 0.5692(13) 0.9441(20) 1 1.400(28)
D3 D 0 0.9496(14) 0.5324(11) 0.6347(20) 1 1.400(28)
D4 D 0 0.6334(11) 0.80656(86) 0.8535(19) 1 1.400(28)
D5 D 0 0.8145(15) 0.8146(11) 1.0571(19) 1 1.400(28)
D6 D 0 0.7949(11) 0.93861(86) 0.8468(19) 1 1.400(28)
D7 D 0 0.6378(21) 0.4737(15) 0.8065(27) 1 1.400(28)

data_serine60T
_database_code_depnum_ccdc_archive 'CCDC 676144'

_chemical_name_systematic        
;
L-serine-d7
;
_chemical_name_common            L-serine-d7

_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_melting_point          ?
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

_cell_length_a                   6.76267(42)
_cell_length_b                   9.60731(70)
_cell_length_c                   5.58248(37)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     362.699(42)

loop_
_symmetry_equiv_pos_as_xyz
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'

_cell_measurement_temperature    298
_cell_measurement_pressure       6280000 #6.28(2) GPa

_cell_special_details            
;
Cell parameters included in refinement
;
_exptl_crystal_density_diffrn    2.053
_cell_formula_units_Z            4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             ?

_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_particle_morphology     Block
_pd_char_colour                  Colourless

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS software.
;

_pd_instr_location               'ISIS, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      298
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            ?
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_monochromator  ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source

;

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_number            1040

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12600
_pd_instr_dist_spec/detc         600
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_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_prof_R_factor        3.202
_pd_proc_ls_prof_wR_factor       2.552
#_pd_proc_ls_prof_R_expected 1.877
_refine_ls_goodness_of_fit_all   1.360

_refine_ls_matrix_type           sparse
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          <0.001

_pd_proc_info_excluded_regions   
;
excluded short TOF region above

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.85842(36) 0.78310(51) 0.46473(68) 1 0.933(19)
C2 C 0 0.90941(67) 0.75086(63) 0.7187(11) 1 0.933(19)
C3 C 0 0.8808(12) 0.59515(94) 0.7732(16) 1 0.933(19)
N1 N 0 0.77620(95) 0.83485(77) 0.8836(16) 1 0.933(19)
O1 O 0 0.78140(85) 0.89581(72) 0.4244(15) 1 0.933(19)
O2 O 0 0.89613(87) 0.69374(73) 0.3011(16) 1 0.933(19)
O3 O 0 0.6706(15) 0.5733(12) 0.7776(19) 1 0.933(19)
D1 D 0 1.0625(10) 0.77673(82) 0.7587(16) 1 1.400(28)
D2 D 0 0.9470(17) 0.5689(13) 0.9450(20) 1 1.400(28)
D3 D 0 0.9503(14) 0.5320(11) 0.6351(20) 1 1.400(28)
D4 D 0 0.6318(11) 0.80660(87) 0.8542(19) 1 1.400(28)
D5 D 0 0.8142(15) 0.8147(11) 1.0583(19) 1 1.400(28)
D6 D 0 0.7945(11) 0.93886(86) 0.8475(19) 1 1.400(28)
D7 D 0 0.6362(21) 0.4732(15) 0.8071(27) 1 1.400(28)

data_serine70T
_database_code_depnum_ccdc_archive 'CCDC 676145'

_chemical_name_systematic        
;
L-serine-d7
;
_chemical_name_common            L-serine-d7

_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_melting_point          ?
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

_cell_length_a                   6.68687(32)
_cell_length_b                   9.58023(58)
_cell_length_c                   5.56241(31)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     356.338(34)

loop_
_symmetry_equiv_pos_as_xyz
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'

_cell_measurement_temperature    298
_cell_measurement_pressure       7243000 #7.243(19)GPa

_cell_special_details            
;
Cell parameters included in refinement
;
_exptl_crystal_density_diffrn    2.089
_cell_formula_units_Z            4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             ?

_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_particle_morphology     Block
_pd_char_colour                  Colourless

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS software.
;

_pd_instr_location               'ISIS, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      298
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            ?
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_monochromator  ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source

;

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_number            1018

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12600
_pd_instr_dist_spec/detc         600
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_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_prof_R_factor        2.961
_pd_proc_ls_prof_wR_factor       2.503
#_pd_proc_ls_prof_R_expected 1.602
_refine_ls_goodness_of_fit_all   1.563

_refine_ls_matrix_type           sparse
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          <0.001

_pd_proc_info_excluded_regions   
;
excluded short TOF region above

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.85842(36) 0.78310(51) 0.46473(68) 1 0.933(19)
C2 C 0 0.90999(68) 0.75077(63) 0.7196(11) 1 0.933(19)
C3 C 0 0.8811(12) 0.59462(95) 0.7743(16) 1 0.933(19)
N1 N 0 0.77527(96) 0.83499(77) 0.8852(16) 1 0.933(19)
O1 O 0 0.78053(86) 0.89613(72) 0.4243(15) 1 0.933(19)
O2 O 0 0.89656(88) 0.69349(73) 0.3005(16) 1 0.933(19)
O3 O 0 0.6685(15) 0.5727(12) 0.7787(19) 1 0.933(19)
D1 D 0 1.0648(10) 0.77671(83) 0.7597(16) 1 1.400(28)
D2 D 0 0.9480(17) 0.5683(13) 0.9468(20) 1 1.400(28)
D3 D 0 0.9513(14) 0.5313(11) 0.6357(20) 1 1.400(28)
D4 D 0 0.6292(11) 0.80666(87) 0.8556(19) 1 1.400(28)
D5 D 0 0.8137(15) 0.8147(11) 1.0604(19) 1 1.400(28)
D6 D 0 0.7937(11) 0.93930(87) 0.8489(19) 1 1.400(28)
D7 D 0 0.6337(21) 0.4724(16) 0.8084(27) 1 1.400(28)

data_serine80T
_database_code_depnum_ccdc_archive 'CCDC 676146'

_chemical_name_systematic        
;
L-serine-d7
;
_chemical_name_common            L-serine-d7

_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_melting_point          ?
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

_cell_length_a                   6.54874(33)
_cell_length_b                   9.53864(54)
_cell_length_c                   5.60779(32)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     350.297(33)

loop_
_symmetry_equiv_pos_as_xyz
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'

_cell_measurement_temperature    298
_cell_measurement_pressure       8162000 # 8.162(18)GPa

_cell_special_details            
;
Cell parameters included in refinement
;
_exptl_crystal_density_diffrn    2.125
_cell_formula_units_Z            4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             ?

_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_pd_char_particle_morphology     Block
_pd_char_colour                  Colourless

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
Calculated using custom ISIS software.
;

_pd_instr_location               'ISIS, Rutherford Appleton Laboratory'
_diffrn_ambient_temperature      298
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            ?
_diffrn_radiation_type           Neutron
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_monochromator  ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_pd_meas_scan_method             Time-of-flight
_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source

;

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_number            1004

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          12600
_pd_instr_dist_spec/detc         600
_pd_meas_2theta_fixed            90

_pd_proc_ls_profile_function     
;
Voigt function convoluted with a back-to-back double exponential.
;

_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_prof_R_factor        3.017
_pd_proc_ls_prof_wR_factor       2.407
#_pd_proc_ls_prof_R_expected 1.834
_refine_ls_goodness_of_fit_all   1.313

_refine_ls_matrix_type           sparse
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_shift/su_max          <0.001

_pd_proc_info_excluded_regions   
;
excluded short TOF region above

;
_pd_proc_info_data_reduction     
;
Custom ISIS software
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.78387(84) 0.77986(68) 0.4858(16) 1 0.837(39)
C2 C 0 0.8367(13) 0.74986(97) 0.7417(24) 1 0.837(39)
C3 C 0 0.8015(25) 0.5971(17) 0.7997(31) 1 0.837(39)
N1 N 0 0.7090(19) 0.8355(13) 0.9047(33) 1 0.837(39)
O1 O 0 0.6965(18) 0.8968(12) 0.4538(33) 1 0.837(39)
O2 O 0 0.8254(17) 0.6934(12) 0.3215(29) 1 0.837(39)
O3 O 0 0.5891(34) 0.5788(23) 0.8027(39) 1 0.837(39)
D1 D 0 0.9991(21) 0.7772(15) 0.7605(37) 1 1.256(59)
D2 D 0 0.8665(34) 0.5676(24) 0.9734(38) 1 1.256(59)
D3 D 0 0.8707(29) 0.5269(20) 0.6667(38) 1 1.256(59)
D4 D 0 0.5592(22) 0.8139(15) 0.8615(37) 1 1.256(59)
D5 D 0 0.7455(29) 0.8042(20) 1.0755(36) 1 1.256(59)
D6 D 0 0.7473(22) 0.9387(15) 0.8728(37) 1 1.256(59)
D7 D 0 0.5601(47) 0.4808(33) 0.8606(54) 1 1.256(59)


