# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1496183'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2016-09-12 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. No anisotropic refinement.
;
_vrf_GEOM001_structure           
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure determined from PXRD data. No geometry specified.
;
_vrf_GEOM003_structure           
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure determined from PXRD data. No geometry specified.
;
_vrf_GEOM006_structure           
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure determined from PXRD data. No geometry specified.
;
_vrf_GEOM007_structure           
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure determined from PXRD data. No geometry specified.
;
_vrf_PLAT029_structure           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Note
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT075_structure           
;
PROBLEM: Occupancy      1.080 greater than 1.0 for ......         C8
RESPONSE: Atom represents position occupied by carbon (50%) or nitrogen (50%) thus occupancy for carbon exceeds 1.
;
_vrf_PLAT183_structure           
;
PROBLEM: Missing _cell_measurement_reflns_used value ....     Please Do !
RESPONSE: Structure determined from PXRD data. No separate measurement.
;
_vrf_PLAT184_structure           
;
PROBLEM: Missing _cell_measurement_theta_min value ......     Please Do !
RESPONSE: Structure determined from PXRD data. No separate measurement.
;
_vrf_PLAT185_structure           
;
PROBLEM: Missing _cell_measurement_theta_max value ......     Please Do !
RESPONSE: Structure determined from PXRD data. No separate measurement.
;
_vrf_PLAT197_structure           
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: Structure determined from PXRD data. No separate measurement.
;
_vrf_PLAT601_structure           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        214 Ang3
RESPONSE: Structure is porous.
;
_vrf_PLAT880_structure           
;
PROBLEM: Missing datum for _diffrn_reflns_number ............ Please Check
RESPONSE: Structure determined from PXRD data. No separate measurement.
;
_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. Structure determined from PXRD data and thus determination of hydrogen positions impossible.
;
_vrf_PLAT306_structure_2         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow3 Check
RESPONSE: Atom represents water molecule. Structure determined from PXRD data and thus determination of hydrogen positions impossible.
;
# Added during the CSD deposition process: Tuesday 26 July 2016 02:24 PM
# end Validation Reply Form

_chemical_name_mineral           CAU-22
_chemical_formula_sum            ' C44.16 N8 O76 Zr12 '
_chemical_formula_weight         2952.97
_cell_length_a                   21.28954(73)
_cell_length_b                   14.55846(52)
_cell_length_c                   8.10658(33)
_cell_angle_alpha                90
_cell_angle_beta                 84.1730(30)
_cell_angle_gamma                90
_cell_volume                     2499.59(15)
_cell_formula_units_Z            1
_symmetry_space_group_name_H-M   C2/M
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z'
'x, -y, z'
'x, y, 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'
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
Zr1 Zr 0.57851(19) 0.61912(28) 0.04052(51) 1 0.25(12)
Zr2 Zr 0.46334(25) 0.5 0.30676(77) 1 0.25(12)
O1 O 0.55665(86) 0.5 0.1858(27) 1 1.94(31)
O2 O 0.6030(13) 0.5 -0.1157(28) 1 1.94(31)
O3 O 0.5 0.5783(16) 0.5 1 1.94(31)
O4 O 0.51662(61) 0.6283(15) -0.1668(21) 1 1.94(31)
O5 O 0.61125(52) 0.59852(87) -0.3969(16) 1 1.94(31)
O6 O 0.55225(60) 0.76629(88) 0.0129(27) 1 1.94(31)
O7 O 0.64326(72) 0.6566(14) -0.1656(16) 1 1.94(31)
O8 O 0.67366(58) 0.57536(94) 0.0968(25) 1 1.94(31)
O9 O 0.6017(11) 0.6853(19) 0.2656(21) 1 1.94(31)
C1 C 0.64462 0.64903 -0.32096 1 1.67(57)
C2 C 0.69773 0.70101 -0.41577 1 1.67(57)
C3 C 0.72860 0.77244 -0.33751 1 1.67(57)
N4 N 0.72018 0.67907 -0.57970 1 1.67(57)
C5 C 0.7051(14) 0.5 0.1058(51) 0.959(65) 1.67(57)
C6 C 0.54239(80) 0.95320(12) 0.0918(24) 1 1.67(57)
C7 C 0.5 0.8036(19) 0 1 1.67(57)
C8 C 0.5 0.9116(17) 0 1.08 1.67(57)
Ow1 O 0.7475(14) 0.5 0.6819(50) 0.999(48) 3.6(11)
Ow2 O 0.5 0.7959(28) 0.5 1.000(51) 3.6(11)
Ow3 O 0.6655(10) 0.9002(19) 0.0938(31) 1.000(45) 3.6(11)


_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598

_chemical_name_systematic        CAU-22
_refine_special_details          ', Structure determined from PXRD data.'
