# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_CAU-42_F23
_database_code_depnum_ccdc_archive 'CCDC 1958798'
loop_
_audit_author_name
_audit_author_address
'Andrew Kentaro Inge'
;Stockholm University
Sweden
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;
_chemical_name_mineral           CAU-42
_cell_length_a                   31.733(5)
_cell_length_b                   31.733(5)
_cell_length_c                   31.733(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31954(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_chemical_formula_sum            'C288 Al24 O114'
_chemical_formula_weight         5930.40
_space_group_crystal_system      cubic
_symmetry_space_group_name_Hall  'F 2 2 3'
_symmetry_space_group_name_H-M   'F 2 3'
_symmetry_Int_Tables_number      196
_exptl_crystal_description       octahedra
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.5406
_diffrn_measurement_device_type  "PANalytical X'Per PRO MPD"
_pd_meas_number_of_points        3867
_pd_meas_2theta_range_min        2.000
_pd_meas_2theta_range_max        59.990
_pd_meas_2theta_range_inc        0.015
_pd_proc_ls_prof_R_factor        0.0436
_pd_proc_ls_prof_wR_factor       0.0629
_pd_proc_ls_prof_wR_expected     0.0357
_pd_proc_ls_background_function  'square polynomial for each range'
_refine_ls_R_I_factor            0.0276
_refine_ls_goodness_of_fit_all   1.7612
_computing_publication_material  'PLATON (Spek, 2003)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -y,-z,x
4 y,-z,-x
5 z,-x,-y
6 -y,z,-x
7 z,x,y
8 -z,x,-y
9 -z,-x,y
10 y,z,x
11 -x,-y,z
12 x,-y,-z
13 x,1/2+y,1/2+z
14 -x,1/2+y,1/2-z
15 -y,1/2-z,1/2+x
16 y,1/2-z,1/2-x
17 z,1/2-x,1/2-y
18 -y,1/2+z,1/2-x
19 z,1/2+x,1/2+y
20 -z,1/2+x,1/2-y
21 -z,1/2-x,1/2+y
22 y,1/2+z,1/2+x
23 -x,1/2-y,1/2+z
24 x,1/2-y,1/2-z
25 1/2+x,y,1/2+z
26 1/2-x,y,1/2-z
27 1/2-y,-z,1/2+x
28 1/2+y,-z,1/2-x
29 1/2+z,-x,1/2-y
30 1/2-y,z,1/2-x
31 1/2+z,x,1/2+y
32 1/2-z,x,1/2-y
33 1/2-z,-x,1/2+y
34 1/2+y,z,1/2+x
35 1/2-x,-y,1/2+z
36 1/2+x,-y,1/2-z
37 1/2+x,1/2+y,z
38 1/2-x,1/2+y,-z
39 1/2-y,1/2-z,x
40 1/2+y,1/2-z,-x
41 1/2+z,1/2-x,-y
42 1/2-y,1/2+z,-x
43 1/2+z,1/2+x,y
44 1/2-z,1/2+x,-y
45 1/2-z,1/2-x,y
46 1/2+y,1/2+z,x
47 1/2-x,1/2-y,z
48 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
Al1 Al 48 0.648(2) 0.648(2) 0.586(4) 1 2(4)
O1 O 16 0.604(6) 0.604(6) 0.604(6) 1 5(3)
C1 C 48 0.548(17) 0.580(24) 0.388(17) 1 5(3)
C2 C 48 0.515(34) 0.580(47) 0.355(34) 1 5(3)
C3 C 48 0.483(54) 0.613(79) 0.355(61) 1 5(3)
C10 C 48 0.548(42) 0.613(42) 0.420(39) 1 5(3)
C11 C 48 0.483(85) 0.645(99) 0.387(85) 1 5(3)
C12 C 48 0.516(84) 0.645(84) 0.420(77) 1 5(3)
O2 O 48 0.454(64) 0.613(99) 0.326(75) 1 5(3)
O3 O 48 0.454(124) 0.674(136) 0.387(120) 1 5(3)
C4A C 48 0.777(12) 0.678(19) 0.660(16) 0.5 5(3)
C5A C 48 0.787(25) 0.650(22) 0.695(23) 0.5 5(3)
C6A C 48 0.741(23) 0.669(38) 0.634(32) 0.5 5(3)
C7A C 48 0.713(36) 0.634(54) 0.643(50) 0.5 5(3)
C8A C 48 0.723(53) 0.606(58) 0.679(58) 0.5 5(3)
C9A C 48 0.760(50) 0.615(45) 0.705(46) 0.5 5(3)
O4A O 48 0.680(44) 0.626(70) 0.620(63) 0.5 5(3)
O5A O 48 0.698(75) 0.575(77) 0.687(78) 0.5 5(3)
C4B C 48 0.779(17) 0.658(19) 0.677(17) 0.5 5(3)
C5B C 48 0.785(15) 0.696(17) 0.652(13) 0.5 5(3)
C6B C 48 0.757(30) 0.706(34) 0.617(26) 0.5 5(3)
C7B C 48 0.721(26) 0.678(47) 0.608(31) 0.5 5(3)
C8B C 48 0.715(19) 0.641(50) 0.630(36) 0.5 5(3)
C9B C 48 0.743(34) 0.631(39) 0.667(33) 0.5 5(3)
O4B O 48 0.696(37) 0.687(61) 0.577(41) 0.5 5(3)
O5B O 48 0.683(44) 0.616(67) 0.625(50) 0.5 5(3)
Ow01 O 4 0.750 0.250 0.250 1 8(10)
Ow02 O 16 0.445(5) 0.555(5) 0.445(5) 1 8(10)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 2.1(2) . . yes
Al1 O4A 2(2) . . yes
Al1 O2 1.8(19) . 4_566 yes
Al1 O3 2(4) . 4_566 yes
Al1 O4A 2(2) . 7_555 yes
Al1 O5A 2(3) . 7_555 yes


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O4A 90.00 . . . yes
O1 Al1 O2 89.00 . . 4_566 yes
O1 Al1 O3 89.00 . . 4_566 yes
O1 Al1 O4A 81.00 . . 7_555 yes
O1 Al1 O5A 168.00 . . 7_555 yes
O2 Al1 O4A 177.00 4_566 . . yes
O3 Al1 O4A 87.00 4_566 . . yes
O4A Al1 O4A 90.00 . . 7_555 yes
O4A Al1 O5A 87.00 . . 7_555 yes
O2 Al1 O3 97.00 4_566 . 4_566 yes
O2 Al1 O4A 87.00 4_566 . 7_555 yes
O2 Al1 O5A 94.00 4_566 . 7_555 yes
O3 Al1 O4A 170.00 4_566 . 7_555 yes
O3 Al1 O5A 103.00 4_566 . 7_555 yes
O4A Al1 O5A 87.00 7_555 . 7_555 yes

# start Validation Reply Form
_vrf_PLAT340_CAU-42_F23          
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PROBLEM:  Low Bond Precision on  C-C Bonds
RESPONSE: Data only up to 60deg 2theta were used for refinement due to the lack of distinct reflections at high angles
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_vrf_PLAT602_CAU-42_F23          
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PROBLEM:  VERY LARGE Solvent Accessible VOID(S) in Structure   
RESPONSE: Large voids are expected in MOFs such as CAU-42
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_vrf_PLAT306_CAU-42_F23          
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PROBLEM:  Isolated Oxygen Atom (H-atoms Missing) 
RESPONSE: H-atoms on water molecules were excluded in Rietveld refinement
;
