(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o5089-o5091 [ doi:10.1107/S1600536806042322 ]

The 1:1 proton-transfer compound of 8-quinolinol (oxine) with pyrazine-2,3-dicarboxylic acid: 8-hydroxyquinolinium 3-carboxypyrazine-2-carboxylate dihydrate

G. Smith, U. D. Wermuth, P. C. Healy and J. M. White

Online 18 October 2006

Key indicators

Single-crystal X-ray study
T = 130 K
Mean (C-C) = 0.002 Å
R factor = 0.040
wR factor = 0.103
Data-to-parameter ratio = 10.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT417_ALERT_2_C Short Inter D-H..H-D       H8A    ..  H22W    ..       2.14 Ang. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H8B    ..  H12W    ..       2.12 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          6      
              H2 O                                                             

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 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
   2 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
   0 ALERT type 5 Informative message, check