(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m1253-m1255 [ doi:10.1107/S1600536805016843 ]

trans-Diaquadichlorooxovanadium(IV) bis[2-(2-pyridylamino)pyridinium] dichloride

J. Hartung, P. Schmidt, I. Svoboda and H. Fuess

Online 10 June 2005

Key indicators

Single-crystal X-ray study
T = 303 K
Mean (C-C) = 0.004 Å
R factor = 0.034
wR factor = 0.097
Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found




Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            turquoise
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
RADNW01_ALERT_1_C  The radiation wavelength lies outside the expected range
            for the supplied radiation type. Expected range 0.71065-0.71075
            Wavelength given =    0.71093
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N5     -   C16     ..       5.15 su    
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         V1     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.25       
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N3     -   H3N    ...       1.07 Ang.  
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N6     -   H6N    ...       1.07 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.838(10) ......       3.00 su-Rat
              O2   -H2B     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.838(10) ......       3.00 su-Rat
              O2   -H2B     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.19(3), Rep   2.189(12) ......       2.50 su-Rat
              H2A  -CL3     1.555   2.566                                       
PLAT736_ALERT_1_C H...A   Calc     2.21(3), Rep   2.203(13) ......       2.31 su-Rat
              H2B  -CL4     1.555   2.566                                       

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

   8 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
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion