(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o3023-o3024 [ doi:10.1107/S1600536807025056 ]

Benzyl N'-[1-(3-pyridyl)ethylidene]hydrazinecarbodithioate

F.N.-F. How, D. J. Watkin, K. A. Crouse and M. I. M. Tahir

Online 26 May 2007

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.002 Å
R factor = 0.034
wR factor = 0.074
Data-to-parameter ratio = 19.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT940_ALERT_3_A F   2 Refinement with I .GT. n * Sigma(I) only ..          ?

Author Response: This "A" alert is generated by an omission in PLATON, which currently fails to identify a negative I/sigma(I) threshold. This is because the data-item is held as a text string, not a numeric value. Prof Ton SpeK has been informed about this problem, and will fix it in the next release of PLATON.


Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.580     0.860
            Tmin(prime) and Tmax expected:      0.835     0.863
            RR(prime) =      0.697
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.69      

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S20    -   C1      ..       6.34 su   

   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   1 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
   1 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check