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Acta Cryst. (2013). E69, m661-m662
[ doi:10.1107/S1600536813030687 ]

Bis(4-amino­pyridinium) [mu]6-oxido-dodeca-[mu]2-oxido-hexaoxido[rhenium(VII)tetratungsten(VI)vanadium(V)]ate hepta­hydrate

A. Maaloui, S. A. Toumi and M. Rzaigui


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT973_ALERT_2_A Large Calcd. Positive Residual Density on W1 3.05 eA-3
Author Response: This could be due to poor quality of the crystal (see the Refinement Section for more detail).

Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O3W - H1W3 ... Please Check
Author Response: This H atom belongs to water molecule with large Ueq value, it was not possible to find acceptor atom.

PLAT975_ALERT_2_B Positive Residual Density at 0.70A from O5     .       1.68 eA-3  
Author Response: The bridging oxygen atom O5 may be affected by the disorder of neighboring site .
PLAT976_ALERT_2_B Negative Residual Density at 0.94A from O4W    .      -1.63 eA-3  
Author Response: This could be due to thermal desorder of water molecule (see the Refinement Section in more detail).

Alert level C RADNW01_ALERT_1_C The radiation wavelength lies outside the expected range for the supplied radiation type. Expected range 0.56080-0.56085 Wavelength given = 0.56087 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 48 %
Author Response: The selected single crystal diffracted very poorly because of its instability.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.965       
Author Response: The reason of limited numbers of reflection is caused by the instability of the crystal of present complex.
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          2       
Author Response: : As described in the Refinement section of the manuscript, both O3W and O4W atoms associated to water molecules have relatively high thermal disorder, that's why they are isotropically refined.
PLAT213_ALERT_2_C Atom O2E             has ADP max/min Ratio .....        3.1 oblate
Author Response: The overall structure is significantly influenced by the reasons mentioned in Refinement Section.
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...        3.5 Ratio 
Author Response: The overall structure is significantly influenced by the reasons mentioned in Refinement Section.
PLAT241_ALERT_2_C High      Ueq as Compared to Neighbors for .....        O1E Check 
Author Response: The disordred rhenium and vanadium atoms affect the terminal oxido O1E oxygen atom.
PLAT242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....        O1C Check 
Author Response: The O1C is located in the center of the whole hexametalate anion, so it is significantly affected by coordination sphere.
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0140 Ang.  
Author Response: The cation moities are considerably influenceded by thermal disorder of neighboring atoms which induces a low precision in the corresponding C-C bond lengths.
PLAT395_ALERT_2_C Deviating  X-O-Y  Angle from 120 Deg for     O3W      145.1 Deg.  
Author Response: The hydrogen of disordred O3W water molecules are hardly fixed with imposed restraints as mentionned in Refinement Section.
PLAT728_ALERT_1_C D-H..A  Calc      104.00, Rep      106.00 Dev...       2.00 Deg.  
              O4W  -H2W4 -O4W     1.555   1.555   5.657      #        126       
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600        121       
Author Response: Please see our response to _vrf_PLAT026
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.68 eA-3  
Author Response: Please see our response to _vrf_PLAT973
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.64 eA-3  
Author Response: Please see our response to _vrf_PLAT973
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.61 eA-3  
Author Response: Please see our response to _vrf_PLAT973
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.57 eA-3  
Author Response: Please see our response to _vrf_PLAT973
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.63 eA-3  
Author Response: Please see our response to _vrf_PLAT973
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.59 eA-3  
Author Response: Please see our response to _vrf_PLAT973
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.51 eA-3  
Author Response: Please see our response to _vrf_PLAT973
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on     W2       1.19 eA-3  
Author Response: This could be due to poor quality of the crystal (see the Refinement Section for more detail).
PLAT975_ALERT_2_C Positive Residual Density at 1.00A from O3E    .       1.36 eA-3  
Author Response: The bridging oxygen atom O5 may be affected by the disorder of neighboring site .
PLAT975_ALERT_2_C Positive Residual Density at 0.74A from O2W    .       1.05 eA-3  
Author Response: The bridging oxygen atom O5 may be affected by the disorder of neighboring site .
PLAT975_ALERT_2_C Positive Residual Density at 0.80A from O3W    .       1.04 eA-3  
Author Response: The bridging oxygen atom O5 may be affected by the disorder of neighboring site .
PLAT976_ALERT_2_C Negative Residual Density at 0.54A from O1E    .      -1.27 eA-3  
Author Response: This could be due to thermal desorder of water molecule (see the Refinement Section in more detail).
PLAT976_ALERT_2_C Negative Residual Density at 0.93A from O2W    .      -1.27 eA-3  
Author Response: This could be due to thermal desorder of water molecule (see the Refinement Section in more detail).
PLAT976_ALERT_2_C Negative Residual Density at 0.84A from O3W    .      -1.13 eA-3  
Author Response: This could be due to thermal desorder of water molecule (see the Refinement Section in more detail).

Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 16 Note PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 8 Why ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 3 Note PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 6 PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.21 Ratio PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 17 Note PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) ..... 4 Why ? PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 36
1 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 26 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 24 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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