(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o380 [ doi:10.1107/S1600536809002396 ]

3-Fluorobenzoic acid-4-acetylpyridine (1/1) at 100 K

G. A. Craig, L. H. Thomas, M. S. Adam, A. Ballantyne, A. Cairns, S. C. Cairns, G. Copeland, C. Harris, E. McCalmont, R. McTaggart, A. R. G. Martin, S. Palmer, J. Quail, H. Saxby, D. J. Sneddon, G. Stewart, N. Thomson, A. Whyte, C. C. Wilson and A. Parkin

Online 23 January 2009

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.035
wR factor = 0.099
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   100.000
            Value of melting point given =     0.000
PLAT301_ALERT_3_C Main Residue  Disorder .........................      14.00 Perc.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C3     -   C4     ...       1.39 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C12    ..  F1A     ..       2.91 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H13    ..  F1      ..       2.63 Ang. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   1 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
   2 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


checkCIF publication errors

Alert level A
PUBL020_ALERT_1_A The number of authors is greater than 20.
              Please check that the author/address loop has been
              completed according to the CIF specification.

Author Response: The crystal growth, data collection, structure solution, refinement and data analysis given in this paper has been undertaken as part of an optional third year undergraduate course entitled Frontiers of Crystallography. The idea of the course is to involve the students in a real life research problem, and to try and give them a feel for research in structural chemistry in the hope that they might be encouraged to do a final year project in this area. Consequently, the author list includes all of the students involved, as this really was their work.


   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing