(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, m1374-m1375 [ doi:10.1107/S1600536804021294 ]

Pentaaquaoxovanadium(IV) bis(sulfonatosalicylic acid) dihydrate

L.-Z. Li, T. Xu, D.-Q. Wang and M.-J. Niu

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.033
wR factor = 0.072
Data-to-parameter ratio = 10.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  V1     -   O13     ..       5.30 su    
PLAT417_ALERT_2_C Short Inter D-H..H-D       H20    ..  H25     ..       2.14 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.89(3), Rep   0.894(10) ......       3.00 su-Rat
              O17  -H22     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.89(3), Rep   0.894(10) ......       3.00 su-Rat
              O20  -H28     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.89(3), Rep   0.894(10) ......       3.00 su-Rat
              O17  -H22     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.89(3), Rep   0.894(10) ......       3.00 su-Rat
              O20  -H28     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.74(3), Rep   1.735(11) ......       2.73 su-Rat
              H22  -O4      1.555   1.565                                       

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

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