(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m396-m398 [ doi:10.1107/S1600536804005616 ]

Bis[1-(3-cyanobenzyl)-3-methylpyrazinium] bis(1,2-dicyanoethene-1,2-dithiolato)nickel(II)

Z.-F. Tian, Y.-Z. Li, Q.-J. Meng, S.-H. Liu and X.-X. Ji

Online 20 March 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.055
wR factor = 0.133
Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C12    -   C17    ...       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1     -   C2     ...       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C3     -   C4     ...       1.43 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C13 H12 N3                                                        

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

   1 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
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion