# 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_structure
_database_code_depnum_ccdc_archive 'CCDC 1922329'
loop_
_audit_author_name
_audit_author_address
'Helge Reinsch'
;CAU Kiel
Germany
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_structure           
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: Structure determined from PXRD data.
;
_vrf_ATOM007_structure           
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure determined from PXRD data, isotropic refinement.
;
_vrf_GEOM001_structure           
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure determined from PXRD data, no value given.
;
_vrf_GEOM002_structure           
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Structure determined from PXRD data, no value given.
;
_vrf_GEOM003_structure           
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure determined from PXRD data, no value given.
;
_vrf_GEOM006_structure           
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure determined from PXRD data, no value given.
;
_vrf_GEOM007_structure           
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure determined from PXRD data, no value given.
;
_vrf_PLAT029_structure           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?
RESPONSE: Structure determined from PXRD data, range given in manuscript.
;
_vrf_PLAT075_structure           
;
PROBLEM: Occupancy      2.000 Greater Than 1.0 for ......          AL1
RESPONSE: Checkcif is wrong in this case.
;
_vrf_PLAT075_structure_2         
;
PROBLEM: Occupancy      2.000 Greater Than 1.0 for ......          AL2
RESPONSE: Checkcif is wrong in this case.
;
_vrf_PLAT075_structure_3         
;
PROBLEM: Occupancy      2.000 Greater Than 1.0 for ......          FE1
RESPONSE: Checkcif is wrong in this case.
;
_vrf_PLAT075_structure_4         
;
PROBLEM: Occupancy      2.000 Greater Than 1.0 for ......          FE2
RESPONSE: Checkcif is wrong in this case.
;
_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, range given in manuscript.
;
_vrf_PLAT881_structure           
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT241_structure           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C1 Check
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT241_structure_2         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C7 Check
RESPONSE: Structure determined from PXRD data.
;
# Added during the CSD deposition process: Tuesday 11 June 2019 02:21 PM
# end Validation Reply Form

_chemical_name_mineral           Al-MIL-53-FcDC
_chemical_formula_sum            'C12 Al2 Fe2 O5.18'
_chemical_formula_weight         392.61
_cell_length_a                   6.6261(5)
_cell_length_b                   10.620(2)
_cell_length_c                   10.642(2)
_cell_angle_alpha                79.896(13)
_cell_angle_beta                 71.512(13)
_cell_angle_gamma                71.851(16)
_cell_volume                     672.4(2)
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-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
Al1 Al 1 0.5 0 -1 1 0.3(6)
Al2 Al 1 0 0 -1 1 0.3(6)
O1 O 2 0.282(10) -0.087(3) -0.971(2) 1 0.3(5)
O2 O 2 0.868(10) -0.058(4) -0.824(4) 1 0.3(5)
O3 O 2 0.553(9) -0.094(4) -0.834(4) 1 0.3(5)
C1 C 2 0.69089 -0.08546 -0.78306 1 8.0(8)
C2 C 2 0.63752 -0.13556 -0.64338 1 8.0(8)
C3 C 2 0.78049 -0.15823 -0.55873 1 8.0(8)
C4 C 2 0.65207 -0.18819 -0.42538 1 8.0(8)
C5 C 2 0.43316 -0.18334 -0.42906 1 8.0(8)
C6 C 2 0.42264 -0.1503 -0.56475 1 8.0(8)
Fe1 Fe 1 0.5 0 -0.5 1 6.4(5)
O4 O 2 0.292(8) 0.132(5) -0.880(3) 1 0.3(5)
O5 O 2 -0.004(9) 0.165(4) -0.946(4) 1 0.3(5)
C7 C 2 0.1133 0.20425 -0.89562 1 8.0(8)
C8 C 2 0.02215 0.34033 -0.85666 1 8.0(8)
C9 C 2 0.15195 0.42345 -0.84728 1 8.0(8)
C10 C 2 0.00235 0.55461 -0.82509 1 8.0(8)
C11 C 2 -0.216 0.55131 -0.8222 1 8.0(8)
C12 C 2 -0.20449 0.41808 -0.84254 1 8.0(8)
Fe2 Fe 1 0 0.5 -1 1 6.4(5)
Ow1 O 2 0.40(2) 0.54(3) 0.508(19) 0.177(19) 0.3(5)

_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.'
