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Acta Cryst. (2012). E68, m1226-m1227
[ doi:10.1107/S1600536812036677 ]

Hexakis{[1-(dimethylamino)propylidene]oxidanium} bis(dodecamolybdophosphate) N,N-dimethylpropionamide pentasolvate

A. Raissi Shabari, M. Pourayoubi and S. Derakhshan Rad


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B Crystal system given = triclinic PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.2 Ratio
Author Response: The high variation in Ueq of carbon atoms is caused by dynamic disorder of some organic molecules. Due to presence of heavy Mo atoms the disorder could not be resolved.

Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.127 PLAT213_ALERT_2_C Atom O24 has ADP max/min Ratio ..... 3.2 prola PLAT213_ALERT_2_C Atom C112 has ADP max/min Ratio ..... 3.5 prola PLAT213_ALERT_2_C Atom O5S has ADP max/min Ratio ..... 3.1 prola PLAT213_ALERT_2_C Atom C45 has ADP max/min Ratio ..... 3.4 prola PLAT213_ALERT_2_C Atom C95 has ADP max/min Ratio ..... 3.4 prola PLAT213_ALERT_2_C Atom C103 has ADP max/min Ratio ..... 3.1 prola PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.3 Ratio
Author Response: The high variation in Ueq of carbon atoms is caused by dynamic disorder of some organic molecules. Due to presence of heavy Mo atoms the disorder could not be resolved.
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.7 Ratio
Author Response: The high variation in Ueq of carbon atoms is caused by dynamic disorder of some organic molecules. Due to presence of heavy Mo atoms the disorder could not be resolved.
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N4     --  C45     ..        5.3 su   
PLAT234_ALERT_4_C Large Hirshfeld Difference C82    --  C83     ..       0.25 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N2     --  C21     ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N2     --  C25     ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N11    --  C115    ..       0.22 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C22    --  C23     ..       0.22 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C112   --  C113    ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C32    --  C33     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C102   --  C103    ..       0.19 Ang. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C81     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N9     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H1S    with # Connections       2.00      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H2S    with # Connections       2.00      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H3S    with # Connections       2.00      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H4S    with # Connections       2.00      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H9S    with # Connections       2.00      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H10S   with # Connections       2.00      
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0159 Ang  
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H22B   ..  H25A    ..       1.85 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on   Mo23       1.49 eA-3 
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on   Mo18       1.45 eA-3 
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on   Mo14       1.43 eA-3 
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on   Mo20       1.29 eA-3 
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on    Mo7       1.28 eA-3 
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on   Mo16       1.27 eA-3 
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on    Mo2       1.17 eA-3 
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on    Mo6       1.11 eA-3 
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on    Mo1       1.11 eA-3 

Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 5 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 34 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 7 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00100 Deg. PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C25 PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C54 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 177 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 15
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 41 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 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 33 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 11 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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