# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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 1493141'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
# Added during the CSD deposition process: Thursday 14 July 2016 10:19 AM
# end Validation Reply Form


# start Validation Reply Form 
_vrf_EXPT005_structure           
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: Structure refined by Rietveld method based on powder diffraction data.
;
_vrf_ATOM007_structure           
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure refined by Rietveld method based on powder diffraction data. No anisotropic refinement possible.
;
_vrf_GEOM001_structure           
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PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure refined by Rietveld methods based on powder diffraction data. No geometric model given.
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_vrf_GEOM003_structure           
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PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure refined by Rietveld methods based on powder diffraction data. No geometric model given.
;
_vrf_GEOM006_structure           
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PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure refined by Rietveld methods based on powder diffraction data. No geometric model given.
;
_vrf_GEOM007_structure           
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PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure refined by Rietveld methods based on powder diffraction data. No geometric model given.
;
_vrf_PLAT029_structure           
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PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Note
RESPONSE: Structure refined by Rietveld methods based on powder diffraction data.
;
_vrf_PLAT183_structure           
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PROBLEM: Missing _cell_measurement_reflns_used value ....     Please Do !
RESPONSE: Structure refined by Rietveld methods based on powder diffraction data. Cell not determined separately.
;
_vrf_PLAT184_structure           
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PROBLEM: Missing _cell_measurement_theta_min value ......     Please Do !
RESPONSE: Structure refined by Rietveld methods based on powder diffraction data. Cell not determined separately.
;
_vrf_PLAT185_structure           
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PROBLEM: Missing _cell_measurement_theta_max value ......     Please Do !
RESPONSE: Structure refined by Rietveld methods based on powder diffraction data. Cell not determined separately.
;
_vrf_PLAT197_structure           
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PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: Structure refined by Rietveld methods based on powder diffraction data. Cell not determined separately.
;
_vrf_PLAT602_structure           
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PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Structure is porous.
;
_vrf_PLAT880_structure           
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PROBLEM: Missing datum for _diffrn_reflns_number ............ Please Check
RESPONSE: Structure refined by Rietveld methods based on powder diffraction data.
;
_vrf_PLAT881_structure           
;
PROBLEM: Missing datum for _diffrn_reflns_av_R_equivalents .. Please Check
RESPONSE: Structure refined by Rietveld methods based on powder diffraction data.
;
_vrf_PLAT306_structure           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow1 Check
RESPONSE: Structure refined by Rietveld methods based on powder diffraction data. Position of H atoms cannot be determined.
;
_vrf_PLAT161_structure           
; 
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for . C11 Check 


?
RESPONSE: ... 
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_vrf_PLAT162_structure           
; 
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for . C11 Check 
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure           
; 
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for . C11 Check 
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT202_structure           
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PROBLEM: Isotropic non-H Atoms in Anion/Solvent ......... 1 Check 
RESPONSE: Oxygen atoms represent water molecules. 
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_vrf_PLAT241_structure           
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PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of C31 Check 
RESPONSE: ... 
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_vrf_PLAT242_structure           
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PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of P2 Check 
RESPONSE: ... 
;
# end Validation Reply Form 


_chemical_formula_sum            ' C48 O19 P6 Zn4 '
_chemical_formula_weight         1327.88
_cell_length_a                   44.6733(34)
_cell_length_b                   16.31097(83)
_cell_length_c                   8.29666(30)
_cell_angle_alpha                90
_cell_angle_beta                 95.3001(77)
_cell_angle_gamma                90
_cell_volume                     6019.64(59)
_cell_formula_units_Z            4
_symmetry_cell_setting           monoclinic
_symmetry_int_tables_number      15
_symmetry_space_group_name_H-M   C12/c1



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_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Zn ? 1.200
P ? 1.200
O ? 1.200
C ? 1.200


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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
Zn1 Zn 0.15619(31) 0.01118(77) 0.4590(18) 1 0 b ? d ? 0.50(29)
Zn2 Zn 0.07815(30) 0.00988(81) 0.4331(14) 1 0 b ? d ? 0.50(29)
P1 P 0.11488(40) -0.0843(11) 0.2214(23) 1 0 b ? d ? 0.50(29)
O1 O 0.11697(74) -0.0315(23) 0.3770(33) 1 0 b ? d ? 0.50(29)
O2 O 0.08374(64) -0.0729(28) 0.1334(32) 1 0 b ? d ? 0.50(29)
O3 O 0.14242(68) -0.0846(24) 0.1267(27) 1 0 b ? d ? 0.50(29)
P2 P 0.19997(38) -0.1119(11) 0.6936(24) 1 0 b ? d ? 0.50(29)
O4 O 0.18718(97) -0.0684(23) 0.5347(43) 1 0 b ? d ? 0.50(29)
O5 O 0.1906(13) -0.2006(16) 0.6579(50) 1 0 b ? d ? 0.50(29)
O6 O 0.17850(90) -0.0873(28) 0.8213(42) 1 0 b ? d ? 0.50(29)
P3 P 0.04928(46) -0.1230(10) 0.6640(23) 1 0 b ? d ? 0.50(29)
O7 O 0.05927(71) -0.0885(17) 0.5048(32) 1 0 b ? d ? 0.50(29)
O8 O 0.01886(67) -0.1671(21) 0.6175(57) 1 0 b ? d ? 0.50(29)
O9 O 0.04555(71) -0.0598(22) 0.7953(33) 1 0 b ? d ? 0.50(29)
C11 C 0.3352917 0.0426195 1.023861 1 0 b ? d ? 8.0(10)
C12 C 0.3438865 -0.1022635 1.048962 1 0 b ? d ? 8.0(10)
C13 C 0.3249362 -0.03701185 0.999212 1 0 b ? d ? 8.0(10)
C14 C 0.3723926 -0.08781463 1.128663 1 0 b ? d ? 8.0(10)
C15 C 0.3818617 -0.006936686 1.162019 1 0 b ? d ? 8.0(10)
C16 C 0.3628715 0.05869471 1.112307 1 0 b ? d ? 8.0(10)
C21 C 0.3695041 0.144151 1.161598 1 0 b ? d ? 8.0(10)
C22 C 0.3785284 0.3107145 1.228127 1 0 b ? d ? 8.0(10)
C23 C 0.3987297 0.1769481 1.171368 1 0 b ? d ? 8.0(10)
C24 C 0.4032916 0.2601812 1.207602 1 0 b ? d ? 8.0(10)
C25 C 0.3497114 0.2775541 1.22074 1 0 b ? d ? 8.0(10)
C26 C 0.3453848 0.1950948 1.193442 1 0 b ? d ? 8.0(10)
C31 C 0.2368616 -0.0886061 0.7681193 1 0 b ? d ? 8.0(10)
C32 C 0.2801709 0.0007353454 0.806778 1 0 b ? d ? 8.0(10)
C33 C 0.2519942 -0.01782905 0.7285882 1 0 b ? d ? 8.0(10)
C34 C 0.277934 -0.121797 0.9695041 1 0 b ? d ? 8.0(10)
C35 C 0.2496795 -0.1399376 0.8909293 1 0 b ? d ? 8.0(10)
C36 C 0.2939104 -0.05132884 0.9277322 1 0 b ? d ? 8.0(10)
C41 C 0.3913628 -0.158326 1.181393 1 0 b ? d ? 8.0(10)
C42 C 0.4261565 -0.296507 1.271338 1 0 b ? d ? 8.0(10)
C43 C 0.421334 -0.1623627 1.145249 1 0 b ? d ? 8.0(10)
C44 C 0.3788589 -0.2244142 1.260345 1 0 b ? d ? 8.0(10)
C45 C 0.396073 -0.293435 1.303816 1 0 b ? d ? 8.0(10)
C46 C 0.4385881 -0.2315736 1.188719 1 0 b ? d ? 8.0(10)
Ow1 O 0.5 0.4091(49) 0.25 1.000(67) b ? d ? 0 0.50(29)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_chemical_name_systematic        CAU-25
_exptl_crystal_colour            white
_refine_special_details          
'Rietveld refinement from PXRD data., Structure refined by Rietveld method from PXRD data. Organic backbone refined as rigid body.'
