# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_structure
_database_code_depnum_ccdc_archive 'CCDC 2014713'
loop_
_audit_author_name
_audit_author_address
'Helge Reinsch'
;CAU
Germany
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_structure           
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure determined from PXRD data. Isotropic refinement.
;
_vrf_PLAT183_structure           
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: Structure determined from PXRD data. Cell not measured separately.
;
_vrf_PLAT184_structure           
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: Structure determined from PXRD data. Cell not measured separately.
;
_vrf_PLAT185_structure           
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: Structure determined from PXRD data. Cell not measured separately.
;
_vrf_PLAT197_structure           
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: Structure determined from PXRD data. Cell not measured separately.
;
_vrf_PLAT880_structure           
;
PROBLEM: N0 datum for _diffrn_reflns_number .............     Please Do !
RESPONSE: Structure determined from PXRD data. Plot given in manuscript.
;
_vrf_PLAT881_structure           
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: Structure determined from PXRD data. 
;
# Added during the CSD deposition process: Tuesday 07 July 2020 03:43 PM
# end Validation Reply Form

_chemical_name_mineral           CAU-50
_chemical_formula_sum            'C36 Fe3 O12 Sc2'
_chemical_formula_weight         881.83
_cell_length_a                   17.42870(48)
_cell_length_b                   15.29046(51)
_cell_length_c                   13.21952(50)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3522.91(20)
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   PNNA
_symmetry_space_group_name_Hall  '-P 2a 2bc '
_symmetry_Int_Tables_number      52
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, 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
Sc1 Sc 4 0.5 0 0 1 2.25(30)
Sc2 Sc 4 0.25 0 0.04909(80) 1 2.25(30)
O1 O 8 0.44689(84) 0.1202(11) 0.0162(12) 1 4.07(43)
O2 O 8 0.32167(81) 0.10680(73) 0.0556(13) 1 4.07(43)
C1 C 8 0.3833364 0.1490423 0.05377335 1 1.12(39)
C2 C 8 0.3854994 0.2369773 0.09691474 1 1.12(39)
C3 C 8 0.4545195 0.2818891 0.1275574 1 1.12(39)
C4 C 8 0.4304467 0.3603763 0.1793077 1 1.12(39)
C5 C 8 0.3473637 0.3624517 0.181293 1 1.12(39)
C6 C 8 0.3189998 0.2851965 0.1307596 1 1.12(39)
Fe1 Fe 4 0.38721(58) 0.25 0.25 1 4.24(26)
O3 O 8 0.31557(69) -0.04427(85) 0.1726(11) 1 4.07(43)
O4 O 8 0.44007(81) -0.0467(10) 0.1209(12) 1 4.07(43)
C7 C 8 0.3851337 -0.06538676 0.1789838 1 1.12(39)
C8 C 8 0.4167808 -0.1223307 0.2589023 1 1.12(39)
C9 C 8 0.4968845 -0.1362641 0.2800007 1 1.12(39)
C10 C 8 0.500912 -0.1941369 0.3661483 1 1.12(39)
C11 C 8 0.4234746 -0.2161345 0.396786 1 1.12(39)
C12 C 8 0.3706774 -0.1718536 0.3295281 1 1.12(39)
Fe2 Fe 4 0.44325(60) -0.25 0.25 1 4.24(26)
O5 O 8 0.42231(76) -0.03234(88) -0.1102(12) 1 4.07(43)
O6 O 8 0.30597(80) -0.07753(90) -0.0530(11) 1 4.07(43)
C13 C 8 0.3532843 -0.0606102 -0.1235318 1 1.12(39)
C14 C 8 0.3242991 -0.07618572 -0.2264566 1 1.12(39)
C15 C 8 0.3610157 -0.04960801 -0.3190152 1 1.12(39)
C16 C 8 0.3149761 -0.08394063 -0.4003828 1 1.12(39)
C17 C 8 0.250571 -0.1308513 -0.358049 1 1.12(39)
C18 C 8 0.2555756 -0.1259121 -0.2492159 1 1.12(39)
Fe3 Fe 4 0.25 0 -0.31008(68) 1 4.24(26)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sc1 O1 2.069(16)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Sc1 O1 O2 112.1(7)

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi MP Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_description       powder
_diffrn_measured_fraction_theta_full 1.03
_refine_special_details          'Structure determined from PXRD data.'
