(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4837-o4839 [ doi:10.1107/S1600536806040062 ]

A second orthorhombic polymorph of 5-nitroisophthalic acid monohydrate

M. I. Saleh, W.-T. Tham, R. Adnan, E. Kusrini, S.-L. Ng and H.-K. Fun

Online 4 October 2006

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.001 Å
R factor = 0.042
wR factor = 0.114
Data-to-parameter ratio = 30.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     -   N1      ..       5.08 su   
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1A    ..  H4B     ..       2.14 Ang. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1B    ..  H4B     ..       2.10 Ang. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O1     ..  O2      ..       2.86 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O1     ..  C8      ..       2.97 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O1     ..  C7      ..       3.00 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O6     ..  C7      ..       2.97 Ang. 

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 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
   7 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

Author Response: H.K. Fun is supervisor of Shea-Lin Ng whereas Muhammad I. Saleh is supervisor of Weng-Thim Tham, Rohana Adnan and Eny Kusrini in this collaborative publication. School of Chemical Sciences, Universiti Sains Malaysia is involved in the extraction and synthesis of the title compound and X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia is involved in the structure determination. All parties are involved in writing up the manuscript.


   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