# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lactic_acid_p_iso_Colmenero_2019
_database_code_depnum_ccdc_archive 'CCDC 1945991'
loop_
_audit_author_name
_audit_author_address
'Francisco Colmenero'
;Instituto de Estructura de la Materia, CSIC
Spain
;
_audit_update_record             
;
2019-08-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_audit_creation_date             2019-04-31
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P212121
_symmetry_Int_Tables_number      19
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y+1/2,-z+1/2
x+1/2,-y+1/2,-z
_cell_length_a                   5.3589
_cell_length_b                   8.6450
_cell_length_c                   7.9146
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1 O 0.63781 0.38970 0.27233 0.00000 Uiso 1.00
O2 O 0.81840 0.59698 0.15476 0.00000 Uiso 1.00
O3 O 0.44520 0.62476 -0.07420 0.00000 Uiso 1.00
C1 C 0.63865 0.50926 0.16888 0.00000 Uiso 1.00
C2 C 0.39561 0.53186 0.07081 0.00000 Uiso 1.00
C3 C 0.27326 0.38074 0.01697 0.00000 Uiso 1.00
H1 H 0.80603 0.38605 0.33696 0.00000 Uiso 1.00
H2 H 0.26896 0.59364 0.15711 0.00000 Uiso 1.00
H3 H 0.36560 0.72841 -0.07233 0.00000 Uiso 1.00
H4 H 0.24637 0.30528 0.12655 0.00000 Uiso 1.00
H5 H 0.09135 0.40686 -0.03882 0.00000 Uiso 1.00
H6 H 0.38948 0.32161 -0.07681 0.00000 Uiso 1.00

_chemical_name_systematic        'L(+)-lactic acid (under isotropic pressure)'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_citric_acid_p_anis_Colmenero_2019
_database_code_depnum_ccdc_archive 'CCDC 1945994'
loop_
_audit_author_name
_audit_author_address
'Francisco Colmenero'
;Instituto de Estructura de la Materia, CSIC
Spain
;
_audit_update_record             
;
2019-08-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_audit_creation_date             2019-04-31
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P21/C
_symmetry_Int_Tables_number      14
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
_cell_length_a                   13.9109
_cell_length_b                   5.4319
_cell_length_c                   13.7602
_cell_angle_alpha                90.0000
_cell_angle_beta                 133.8193
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C -0.40708 0.44331 -0.31998 0.00000 Uiso 1.00
C2 C -0.32354 0.42282 -0.17124 0.00000 Uiso 1.00
C3 C -0.26013 0.16778 -0.10874 0.00000 Uiso 1.00
C4 C -0.17780 0.19196 0.04401 0.00000 Uiso 1.00
C5 C -0.14679 -0.05324 0.11253 0.00000 Uiso 1.00
C6 C -0.16870 0.10069 -0.13158 0.00000 Uiso 1.00
H7 H -0.24709 0.56721 -0.12114 0.00000 Uiso 1.00
H8 H -0.38806 0.46764 -0.15429 0.00000 Uiso 1.00
H9 H -0.08412 0.28823 0.09406 0.00000 Uiso 1.00
H10 H -0.23469 0.30313 0.05619 0.00000 Uiso 1.00
H11 H -0.50206 0.68541 -0.46843 0.00000 Uiso 1.00
H12 H -0.17977 -0.22976 0.21082 0.00000 Uiso 1.00
H13 H -0.01861 0.22661 -0.09965 0.00000 Uiso 1.00
H14 H -0.38453 -0.08490 -0.24298 0.00000 Uiso 1.00
O15 O -0.45287 0.66687 -0.36749 0.00000 Uiso 1.00
O16 O -0.42894 0.26633 -0.39001 0.00000 Uiso 1.00
O17 O -0.20438 -0.07577 0.15839 0.00000 Uiso 1.00
O18 O -0.07555 -0.21526 0.12713 0.00000 Uiso 1.00
O19 O -0.07728 0.27026 -0.08320 0.00000 Uiso 1.00
O20 O -0.18291 -0.08835 -0.18894 0.00000 Uiso 1.00
O21 O -0.35712 -0.01535 -0.16113 0.00000 Uiso 1.00

_chemical_name_systematic        'Citric acid (under anisotropic pressure)'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_succinic_acid_p_anis_Colmenero_2019
_database_code_depnum_ccdc_archive 'CCDC 1945995'
loop_
_audit_author_name
_audit_author_address
'Francisco Colmenero'
;Instituto de Estructura de la Materia, CSIC
Spain
;
_audit_update_record             
;
2019-08-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_audit_creation_date             2019-04-31
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   C2/C
_symmetry_Int_Tables_number      15
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z+1/2
_cell_length_a                   14.2770
_cell_length_b                   4.7968
_cell_length_c                   11.6445
_cell_angle_alpha                90.0000
_cell_angle_beta                 144.5917
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1 O 0.63344 0.28650 1.60883 0.00000 Uani 1.00
H2 H 0.60846 0.12689 1.63981 0.02700 Uiso 1.00
O3 O 0.43393 0.08726 1.30684 0.00000 Uani 1.00
C4 C 0.53761 0.27119 1.42293 0.00000 Uani 1.00
C5 C 0.56396 0.49518 1.36096 0.00000 Uani 1.00
H6 H 0.68612 0.46528 1.44786 0.02000 Uiso 1.00
H7 H 0.56623 0.69685 1.40726 0.02000 Uiso 1.00


_chemical_name_systematic        'Succinic acid (under anisotropic pressure)'
