(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, m711-m713 [ doi:10.1107/S1600536805008044 ]

Tetrakis(1,4-dimethylpyridinium) dodecamolybdophosphate nitrate

X.-J. Tan, S.-X. Sun, J.-P. Ma, S.-L. Liu and D.-X. Xing

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 291 K
Mean (C-C) = 0.031 Å
Disorder in main residue
R factor = 0.081
wR factor = 0.183
Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      35.00 Perc. 
PLAT342_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         31       

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96       
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.25 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       O15A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        O15     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C4A     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C5A     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C2B     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        N1A     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C3A     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C3B     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N2     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.33       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.20       
PLAT432_ALERT_2_C Short Inter X...Y Contact  C2A    ..  O22     ..       2.94 Ang.  
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.11 Ratio 

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   8 ALERT type 4 Improvement, methodology, query or suggestion