# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_CeADC
_database_code_depnum_ccdc_archive 'CCDC 1946853'
loop_
_audit_author_name
_audit_author_address
'Helge Reinsch' 'CAU Kiel'
_audit_update_record             
;
2019-08-13 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_CeADC               
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: Structure determined from PXRD data.
;
_vrf_ATOM007_CeADC               
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure determined from PXRD data, isotropic refinement.
;
_vrf_GEOM001_CeADC               
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure determined from PXRD data, no such value given.
;
_vrf_GEOM002_CeADC               
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Structure determined from PXRD data, no such value given.
;
_vrf_GEOM003_CeADC               
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure determined from PXRD data, no such value given.
;
_vrf_GEOM006_CeADC               
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure determined from PXRD data, no such value given.
;
_vrf_GEOM007_CeADC               
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure determined from PXRD data, no such value given.
;
_vrf_PLAT029_CeADC               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?
RESPONSE: Structure determined from PXRD data, Rietveld plot given in manuscript.
;
_vrf_PLAT183_CeADC               
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT184_CeADC               
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT185_CeADC               
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT197_CeADC               
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT601_CeADC               
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       3290 Ang**3
RESPONSE: Structure is porous.
;
_vrf_PLAT699_CeADC               
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT880_CeADC               
;
PROBLEM: N0 datum for _diffrn_reflns_number .............     Please Do !
RESPONSE: Structure determined from PXRD data, Rietveld plot given in manuscript.
;
_vrf_PLAT881_CeADC               
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: Structure determined from PXRD data, Rietveld plot given in manuscript.
;
# Added during the CSD deposition process: Tuesday 13 August 2019 07:41 AM
# end Validation Reply Form

_chemical_name_mineral           Ce-HHU-1
_chemical_formula_sum            'C66.24 Ce24 O144.64'
_chemical_formula_weight         6472.66
_cell_length_a                   19.1733(5)
_cell_length_b                   19.1733(5)
_cell_length_c                   19.1733(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7048.4(6)
_cell_formula_units_Z            1
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_Int_Tables_number      225
_space_group_name_Hall           '-F 4 2 3'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, z '
'-x, -z, -y '
'-x, -z, y '
'-x, z, -y '
'-x, z, y '
'-x, y, -z '
'-x, y, z '
'-y, -x, -z '
'-y, -x, z '
'-y, -z, -x '
'-y, -z, x '
'-y, z, -x '
'-y, z, x '
'-y, x, -z '
'-y, x, z '
'-z, -x, -y '
'-z, -x, y '
'-z, -y, -x '
'-z, -y, x '
'-z, y, -x '
'-z, y, x '
'-z, x, -y '
'-z, x, y '
'z, -x, -y '
'z, -x, y '
'z, -y, -x '
'z, -y, x '
'z, y, -x '
'z, y, x '
'z, x, -y '
'z, x, y '
'y, -x, -z '
'y, -x, z '
'y, -z, -x '
'y, -z, x '
'y, z, -x '
'y, z, x '
'y, x, -z '
'y, x, z '
'x, -y, -z '
'x, -y, z '
'x, -z, -y '
'x, -z, y '
'x, z, -y '
'x, z, y '
'x, y, -z '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, -y+1/2, z '
'-x+1/2, -z+1/2, -y '
'-x+1/2, -z+1/2, y '
'-x+1/2, z+1/2, -y '
'-x+1/2, z+1/2, y '
'-x+1/2, y+1/2, -z '
'-x+1/2, y+1/2, z '
'-y+1/2, -x+1/2, -z '
'-y+1/2, -x+1/2, z '
'-y+1/2, -z+1/2, -x '
'-y+1/2, -z+1/2, x '
'-y+1/2, z+1/2, -x '
'-y+1/2, z+1/2, x '
'-y+1/2, x+1/2, -z '
'-y+1/2, x+1/2, z '
'-z+1/2, -x+1/2, -y '
'-z+1/2, -x+1/2, y '
'-z+1/2, -y+1/2, -x '
'-z+1/2, -y+1/2, x '
'-z+1/2, y+1/2, -x '
'-z+1/2, y+1/2, x '
'-z+1/2, x+1/2, -y '
'-z+1/2, x+1/2, y '
'z+1/2, -x+1/2, -y '
'z+1/2, -x+1/2, y '
'z+1/2, -y+1/2, -x '
'z+1/2, -y+1/2, x '
'z+1/2, y+1/2, -x '
'z+1/2, y+1/2, x '
'z+1/2, x+1/2, -y '
'z+1/2, x+1/2, y '
'y+1/2, -x+1/2, -z '
'y+1/2, -x+1/2, z '
'y+1/2, -z+1/2, -x '
'y+1/2, -z+1/2, x '
'y+1/2, z+1/2, -x '
'y+1/2, z+1/2, x '
'y+1/2, x+1/2, -z '
'y+1/2, x+1/2, z '
'x+1/2, -y+1/2, -z '
'x+1/2, -y+1/2, z '
'x+1/2, -z+1/2, -y '
'x+1/2, -z+1/2, y '
'x+1/2, z+1/2, -y '
'x+1/2, z+1/2, y '
'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, -z, -y+1/2 '
'-x+1/2, -z, y+1/2 '
'-x+1/2, z, -y+1/2 '
'-x+1/2, z, y+1/2 '
'-x+1/2, y, -z+1/2 '
'-x+1/2, y, z+1/2 '
'-y+1/2, -x, -z+1/2 '
'-y+1/2, -x, z+1/2 '
'-y+1/2, -z, -x+1/2 '
'-y+1/2, -z, x+1/2 '
'-y+1/2, z, -x+1/2 '
'-y+1/2, z, x+1/2 '
'-y+1/2, x, -z+1/2 '
'-y+1/2, x, z+1/2 '
'-z+1/2, -x, -y+1/2 '
'-z+1/2, -x, y+1/2 '
'-z+1/2, -y, -x+1/2 '
'-z+1/2, -y, x+1/2 '
'-z+1/2, y, -x+1/2 '
'-z+1/2, y, x+1/2 '
'-z+1/2, x, -y+1/2 '
'-z+1/2, x, y+1/2 '
'z+1/2, -x, -y+1/2 '
'z+1/2, -x, y+1/2 '
'z+1/2, -y, -x+1/2 '
'z+1/2, -y, x+1/2 '
'z+1/2, y, -x+1/2 '
'z+1/2, y, x+1/2 '
'z+1/2, x, -y+1/2 '
'z+1/2, x, y+1/2 '
'y+1/2, -x, -z+1/2 '
'y+1/2, -x, z+1/2 '
'y+1/2, -z, -x+1/2 '
'y+1/2, -z, x+1/2 '
'y+1/2, z, -x+1/2 '
'y+1/2, z, x+1/2 '
'y+1/2, x, -z+1/2 '
'y+1/2, x, z+1/2 '
'x+1/2, -y, -z+1/2 '
'x+1/2, -y, z+1/2 '
'x+1/2, -z, -y+1/2 '
'x+1/2, -z, y+1/2 '
'x+1/2, z, -y+1/2 '
'x+1/2, z, y+1/2 '
'x+1/2, y, -z+1/2 '
'-x+1/2, -y, -z+1/2 '
'x, y+1/2, z+1/2 '
'-x, -y+1/2, z+1/2 '
'-x, -z+1/2, -y+1/2 '
'-x, -z+1/2, y+1/2 '
'-x, z+1/2, -y+1/2 '
'-x, z+1/2, y+1/2 '
'-x, y+1/2, -z+1/2 '
'-x, y+1/2, z+1/2 '
'-y, -x+1/2, -z+1/2 '
'-y, -x+1/2, z+1/2 '
'-y, -z+1/2, -x+1/2 '
'-y, -z+1/2, x+1/2 '
'-y, z+1/2, -x+1/2 '
'-y, z+1/2, x+1/2 '
'-y, x+1/2, -z+1/2 '
'-y, x+1/2, z+1/2 '
'-z, -x+1/2, -y+1/2 '
'-z, -x+1/2, y+1/2 '
'-z, -y+1/2, -x+1/2 '
'-z, -y+1/2, x+1/2 '
'-z, y+1/2, -x+1/2 '
'-z, y+1/2, x+1/2 '
'-z, x+1/2, -y+1/2 '
'-z, x+1/2, y+1/2 '
'z, -x+1/2, -y+1/2 '
'z, -x+1/2, y+1/2 '
'z, -y+1/2, -x+1/2 '
'z, -y+1/2, x+1/2 '
'z, y+1/2, -x+1/2 '
'z, y+1/2, x+1/2 '
'z, x+1/2, -y+1/2 '
'z, x+1/2, y+1/2 '
'y, -x+1/2, -z+1/2 '
'y, -x+1/2, z+1/2 '
'y, -z+1/2, -x+1/2 '
'y, -z+1/2, x+1/2 '
'y, z+1/2, -x+1/2 '
'y, z+1/2, x+1/2 '
'y, x+1/2, -z+1/2 '
'y, x+1/2, z+1/2 '
'x, -y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'x, -z+1/2, -y+1/2 '
'x, -z+1/2, y+1/2 '
'x, z+1/2, -y+1/2 '
'x, z+1/2, y+1/2 '
'x, y+1/2, -z+1/2 '
'-x, -y+1/2, -z+1/2 '
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
Ce1 Ce 24 -0.36381(19) 0.5 0 1 2.53(11)
O1 O 32 -0.4260(9) 0.4260(9) -0.0740(9) 1 2.53(11)
O2 O 96 -0.3108(8) 0.3938(9) 0 1 2.53(11)
C1 C 48 -0.331(2) 0.331(2) 0 0.69(4) 2.53(11)
C2 C 48 -0.2740(18) 0.2740(18) 0 0.69(4) 2.53(11)
G1 O 32 -0.019(3) 0.481(3) 0.019(3) 0.23(2) 1(4)
G2 O 32 -0.345(2) 0.345(2) -0.155(2) 0.29(5) 1(4)


_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_refine_special_details          'Structure determined from PXRD data.'
