# 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 
# 
# 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_propanal
_database_code_depnum_ccdc_archive 'CCDC 2112476'
loop_
_audit_author_name
_audit_author_address
'Helen Maynard-Casely'
;ANSTO
Australia
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
#==============================================================================
_pd_block_diffractogram_id       '100 K propanal'
_chemical_name_mineral           Propanal

_cell_length_a                   8.9833(6)
_cell_length_b                   4.2238(2)
_cell_length_c                   9.4734(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.508(6)
_cell_angle_gamma                90
_cell_volume                     356.37(4)
_symmetry_space_group_name_H-M   P21/a
_symmetry_cell_setting           monoclinic

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

_exptl_crystal_density_diffrn    1.082
_cell_measurement_temperature    100
_exptl_crystal_description       powder
_chemical_formula_weight         58.08
_chemical_formula_sum            'C3 H6 O1'
_cell_formula_units_Z            4

_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_type           'Mo k\a'
_diffrn_detector                 'MYTHEN detector'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.7094059

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
#==============================================================================

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
O1 O 4 0.20152 0.63345 0.12293 1 2.1(3)
C1 C 4 0.33732 0.61347 0.12784 1 3.0(5)
H11 H 4 0.37832 0.72129 0.05717 1 1
C2 C 4 0.44298 0.45047 0.24207 1 2.8(5)
H21 H 4 0.50667 0.29356 0.19998 1 1
H22 H 4 0.51183 0.61237 0.28901 1 1
C3 C 4 0.36548 0.29703 0.35454 1 4.0(5)
H31 H 4 0.43822 0.25571 0.43884 1 1
H32 H 4 0.29297 0.43728 0.37978 1 1
H33 H 4 0.32135 0.10624 0.32195 1 1
_chemical_melting_point          170
_exptl_crystal_recrystallization_method 'From the Melt'
