# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1584518'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-11-23 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.
;
_vrf_GEOM001_structure           
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: No extended data given.
;
_vrf_GEOM003_structure           
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: No extended data given.
;
_vrf_GEOM006_structure           
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: No extended data given.
;
_vrf_GEOM007_structure           
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: No extended data given.
;
_vrf_PLAT029_structure           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Note
RESPONSE: Structure determined from PXRD data. No range given in cif file.
;
_vrf_PLAT183_structure           
;
PROBLEM: Missing _cell_measurement_reflns_used value ....     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT184_structure           
;
PROBLEM: Missing _cell_measurement_theta_min value ......     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT185_structure           
;
PROBLEM: Missing _cell_measurement_theta_max value ......     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT197_structure           
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT880_structure           
;
PROBLEM: Missing datum for _diffrn_reflns_number ........     Please Check
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT881_structure           
;
PROBLEM: Missing datum for _diffrn_reflns_av_R_equivalents    Please Check
RESPONSE: Structure determined from PXRD data.
;
# Added during the CSD deposition process: Tuesday 07 November 2017 06:17 PM
# end Validation Reply Form

_chemical_name_mineral           'CAU-15 revised'
_chemical_formula_sum            'C8 Al2 O8.71'
_chemical_formula_weight         289.4
_cell_length_a                   6.87202(14)
_cell_length_b                   10.24603(32)
_cell_length_c                   9.73888(21)
_cell_angle_alpha                90
_cell_angle_beta                 128.9183(20)
_cell_angle_gamma                90
_cell_volume                     533.522(27)
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P2/c
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      13
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Al1 Al 0.5 0 0.5 1 1.33(10)
Al2 Al 1 -0.08481(36) 0.75 1 1.33(10)
O1 O 0.29561(51) 0.08301(48) 0.27459(40) 1 0.52(11)
O2 O 0.81608(59) 0.03550(40) 0.56417(47) 1 0.52(11)
O3 O 0.12622(74) 0.22841(38) 0.41826(50) 1 0.52(11)
O4 O 0.51848(66) 0.16207(31) 0.60567(55) 1 0.52(11)
C1 C 0.35158(63) 0.24679(41) 0.55719(58) 1 1.24(14)
C2 C 0.41040(57) 0.37059(33) 0.65841(31) 1 1.24(14)
C3 C 0.32231(48) 0.48885(29) 0.57143(28) 1 1.24(14)
C4 C 0.40989(55) 0.60765(37) 0.65997(32) 1 1.24(14)
Ow1 O 0 -0.29035(77) 0.25 0.7102(65) 0.52(11)

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_chemical_name_systematic        'CAU-15 revised'
_refine_special_details          ', Structure determined from PXRD data.'
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1584519'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-11-23 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.
;
_vrf_GEOM001_structure           
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: No extended model given.
;
_vrf_GEOM003_structure           
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: No extended model given.
;
_vrf_GEOM006_structure           
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: No extended model given.
;
_vrf_GEOM007_structure           
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: No extended model given.
;
_vrf_PLAT029_structure           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Note
RESPONSE: Structure determined from PXRD data. No range given.
;
_vrf_PLAT183_structure           
;
PROBLEM: Missing _cell_measurement_reflns_used value ....     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT184_structure           
;
PROBLEM: Missing _cell_measurement_theta_min value ......     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT185_structure           
;
PROBLEM: Missing _cell_measurement_theta_max value ......     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT197_structure           
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT880_structure           
;
PROBLEM: Missing datum for _diffrn_reflns_number ........     Please Check
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT881_structure           
;
PROBLEM: Missing datum for _diffrn_reflns_av_R_equivalents    Please Check
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT306_structure           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check
RESPONSE: Atom represents water molecule, protons not located.
;
_vrf_PLAT340_structure           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0135 Ang.
RESPONSE: Structure determined from PXRD data.
;
# Added during the CSD deposition process: Tuesday 07 November 2017 06:17 PM
# end Validation Reply Form

_chemical_name_mineral           'CAU-15-Cit Hydrated'
_chemical_formula_sum            'C10 Al4 O21.86'
_chemical_formula_weight         577.81
_cell_length_a                   7.40744(83)
_cell_length_b                   23.0071(26)
_cell_length_c                   7.08914(38)
_cell_angle_alpha                90
_cell_angle_beta                 85.0245(72)
_cell_angle_gamma                90
_cell_volume                     1203.60(20)
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   C2/C
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, 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 4 -0.25 0.25 0.5 1 3.42(34)
Al2 Al 4 0 0.28524(45) 0.75 1 3.42(34)
O1 O 8 -0.1907(15) 0.22738(58) 0.7513(16) 1 2.10(29)
O2 O 8 -0.4839(16) 0.21099(64) 0.5220(11) 1 2.10(29)
O3 O 8 -0.3255(10) 0.15507(36) 0.1900(12) 1 2.10(29)
O4 O 8 -0.1602(14) 0.17056(36) 0.4638(11) 1 2.10(29)
C1 C 8 -0.2150(12) 0.15167(43) 0.3138(11) 1 2.92(47)
C2 C 8 -0.0891(11) 0.10392(49) 0.2700(31) 1 2.92(47)
C3 C 8 -0.1782(25) 0.04532(73) 0.2936(44) 0.5 2.92(47)
Ow1 O 4 0.5 0.38223(94) 0.25 0.933(16) 2.10(29)
Ow2 O 4 0 0.37807(99) 0.25 1.000(16) 2.10(29)
Ow3 O 8 0.2528(35) 0.5295(13) 0.8383(25) 0.499(18) 2.10(29)


_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_chemical_name_systematic        'CAU-15-Cit Hydrated'
_refine_special_details          ', Structure determined from PXRD data.'
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1584520'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-11-23 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.
;
_vrf_GEOM001_structure           
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: No extended model given.
;
_vrf_GEOM003_structure           
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: No extended model given.
;
_vrf_GEOM006_structure           
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: No extended model given.
;
_vrf_GEOM007_structure           
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: No extended model given.
;
_vrf_PLAT029_structure           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Note
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT183_structure           
;
PROBLEM: Missing _cell_measurement_reflns_used value ....     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT184_structure           
;
PROBLEM: Missing _cell_measurement_theta_min value ......     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT185_structure           
;
PROBLEM: Missing _cell_measurement_theta_max value ......     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT197_structure           
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT241_structure           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Al1 Check
RESPONSE: Structure determined from PXRD data, strong uncertainty for temperature factors.
;
_vrf_PLAT242_structure           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         O1 Check
RESPONSE: Structure determined from PXRD data, strong uncertainty for temperature factors.
;
_vrf_PLAT880_structure           
;
PROBLEM: Missing datum for _diffrn_reflns_number ........     Please Check
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT881_structure           
;
PROBLEM: Missing datum for _diffrn_reflns_av_R_equivalents    Please Check
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT241_structure_2         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C1 Check
RESPONSE: Structure determined from PXRD data, strong uncertainty for temperature factors.
;
_vrf_PLAT340_structure           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01667 Ang.
RESPONSE: Structure determined from PXRD data.
;
# Added during the CSD deposition process: Tuesday 07 November 2017 06:17 PM
# end Validation Reply Form

_chemical_name_mineral           'CAU-15-Cit Anhydrous'
_chemical_formula_sum            'C5 Al2 O8'
_chemical_formula_weight         242.01
_cell_length_a                   7.0010(3)
_cell_length_b                   7.5062(8)
_cell_length_c                   9.2212(8)
_cell_angle_alpha                72.143(7)
_cell_angle_beta                 88.617(9)
_cell_angle_gamma                85.242(7)
_cell_volume                     459.65(7)
_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_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_u_iso_or_equiv
Al1 Al -0.5000 0.0000 0.5000 1.000 2.73(32)
Al2 Al -0.2477(12) 0.2962(13) 0.3934(9) 1.000 2.73(32)
O1 O -0.5208(17) 0.2611(23) 0.4130(19) 1.000 0.40(31)
O2 O -0.7465(23) -0.0516(22) 0.4550(18) 1.000 0.40(31)
O3 O 0.0266(17) 0.3219(24) 0.3824(20) 1.000 0.40(31)
Al3 Al 0.0000 -0.5000 0.5000 1.000 2.73(32)
O4 O 0.2458(23) -0.3978(19) 0.4372(13) 1.000 0.40(31)
O5 O -0.2343(18) 0.1994(15) 0.2172(12) 1.000 0.40(31)
O6 O -0.4417(17) -0.0442(22) 0.3119(17) 1.000 0.40(31)
O7 O -0.3024(17) -0.4751(12) 0.2282(14) 1.000 0.40(31)
O8 O -0.0972(15) -0.3141(17) 0.3135(14) 1.000 0.40(31)
C1 C -0.3292(17) 0.0610(17) 0.2176(13) 1.000 0.50(47)
C2 C -0.2766(24) 0.0287(14) 0.0613(12) 1.000 0.50(47)
C3 C -0.2223(23) -0.1563(17) 0.0658(13) 1.000 0.50(47)
C4 C -0.2109(18) -0.3305(17) 0.2111(13) 1.000 0.50(47)
C5 C -0.2035(52) -0.2462(36) -0.0623(25) 0.500 0.50(47)
C6 C -0.2754(58) 0.1851(45) -0.0916(36) 0.500 0.50(47)


_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_chemical_name_systematic        'CAU-15-Cit Anhydrous'
_refine_special_details          ', Structure determined from PXRD data.'
