# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ROY_PO13
_database_code_depnum_ccdc_archive 'CCDC 1877514'
_audit_update_record             
;
2018-11-06 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;
_chemical_name_mineral           ?PO13?
_cell_length_a                   4.12501
_cell_length_b                   22.71933
_cell_length_c                   12.71859
_cell_angle_alpha                90
_cell_angle_beta                 82.26959
_cell_angle_gamma                90
_cell_volume                     1181.121
_symmetry_space_group_name_H-M   P21/c
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'
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 4 0.3173881 -0.06789935 -0.3242718 1 1.691981
C2 C 4 0.4191468 -0.08495172 -0.4274703 1 1.691981
C3 C 4 0.620116 -0.134142 -0.4436371 1 1.691981
C4 C 4 0.7062002 -0.1652209 -0.3614256 1 1.691981
C5 C 4 0.5944667 -0.1498204 -0.2629557 1 1.691981
C6 C 4 0.4009669 -0.1006997 -0.2386496 1 1.691981
C7 C 4 0.354508 -0.1187497 -0.04574971 1 1.691981
C8 C 4 0.4746148 -0.13855 0.1385107 1 1.691981
C9 C 4 0.3611119 -0.1848102 0.09334963 1 1.691981
C10 C 4 0.2931378 -0.1755197 -0.009159379 1 1.691981
C11 C 4 0.1477793 -0.2183707 -0.07249051 1 1.691981
C12 C 4 0.5514083 -0.13122 0.2503615 1 1.691981
N1 N 4 0.2644208 -0.09016912 -0.1331203 1 1.691981
N2 N 4 0.08423268 -0.01941042 -0.311331 1 1.691981
N3 N 4 0.02245038 -0.2529092 -0.1199002 1 1.691981
S1 S 4 0.492301 -0.07999058 0.05253137 1 1.691981
O1 O 4 -0.0134169 0.0001108319 -0.2216401 1 1.691981
O2 O 4 0.0703434 0.01123132 -0.3875491 1 1.691981
H1 H 4 0.3374761 -0.05976161 -0.4901639 1 2.537971
H2 H 4 0.6976409 -0.149063 -0.5154557 1 2.537971
H3 H 4 0.8616877 -0.2019205 -0.371944 1 2.537971
H4 H 4 0.6575794 -0.17621 -0.2036838 1 2.537971
H5 H 4 0.1463416 -0.05240896 -0.1214711 1 2.537971
H6 H 4 0.3293849 -0.2247098 0.1342085 1 2.537971
H7 H 4 0.7681529 -0.104389 0.2503504 1 2.537971
H8 H 4 0.3544822 -0.109591 0.304474 1 2.537971
H9 H 4 0.5905666 -0.1738221 0.2815103 1 2.537971
_chemical_name_systematic        
5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile
_chemical_name_common            ROY
_exptl_crystal_colour            pumpkin-orange
_diffrn_ambient_temperature      298
_chemical_formula_moiety         'C12 H9 N3 O2 S'
_chemical_formula_sum            'C12 H9 N3 O2 S'
_chemical_melting_point          373
_exptl_crystal_recrystallization_method 'recrystallization from melt'
_refine_special_details          'Rietveld refinement from predicted structure'
