(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, m35-m36 [ doi:10.1107/S160053681105238X ]

Ethyl 3-ferrocenyl-1-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxylate

I. A. Guzei, L. C. Spencer, A. Munyaneza and J. Darkwa

Online 10 December 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.025
wR factor = 0.068
Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe1     
PLAT411_ALERT_2_C Short Inter H...H Contact  H17A   ..  H9A     ..       2.14 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         49      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         38      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          6      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT153_ALERT_1_G The su's on the Cell Axes   are Equal ..........    0.00020 Ang. 
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         18 Perc.
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 ALERT level G = General information/check it is not something unexpected

   1 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
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check