# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2021

####################################################################### 
# 
# 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 
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# Audit and citation data items may have been added by the CCDC. 
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data_Dititanium_Oxalate_Trioxide_Dihydrate_F_Colmenero_2020
_database_code_depnum_ccdc_archive 'CCDC 2050629'
loop_
_audit_author_name
_audit_author_address
'Francisco Colmenero'
;Instituto de Estructura de la Materia (CSIC)
Spain
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-02
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   CMCA
_symmetry_Int_Tables_number      64
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
x,-y,-z
-x,-y,-z
x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
-x,y,z
x+1/2,y+1/2,z
-x+1/2,-y,z+1/2
-x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,y,-z+1/2
x+1/2,-y,z+1/2
-x+1/2,y+1/2,z
_cell_length_a                   15.4823
_cell_length_b                   10.5510
_cell_length_c                   9.6114
_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_adp_type
_atom_site_occupancy
Ti Ti 0.31607 0.14379 0.60210 Uiso 1.00
O1 O 0.42726 0.07903 0.70905 Uiso 1.00
O2 O 0.42679 0.19096 0.46347 Uiso 1.00
Ow1 O 0.36371 0.31062 0.70467 Uiso 1.00
H1 H 0.65984 0.39536 0.68904 Uiso 1.00
H2 H 0.60990 0.30819 0.79973 Uiso 1.00
C1 C 0.50000 0.10539 0.65845 Uiso 1.00
C2 C 0.50000 0.17044 0.51588 Uiso 1.00
O3 O 0.25000 0.09791 0.75000 Uiso 1.00
O4 O 0.25000 0.25000 0.50000 Uiso 1.00
O5 O 0.30787 0.00000 0.50000 Uiso 1.00
_chemical_name_systematic        'Dititanium oxalate trioxide dihydrate'
_chemical_formula_sum            'Ti2O3(C2O4) 2H2O'
