(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o260-o261
[ doi:10.1107/S1600536813000706 ]

4-[Bis(4-fluorophenyl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-ium 3-carboxypropanoate

C. N. Kavitha, H. S. Yathirajan, B. Narayana, T. Gerber, B. van Brecht and R. Betz

Key indicators

Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.002 Å
R factor = 0.029
wR factor = 0.081
Data-to-parameter ratio = 10.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C44

Author Response: scattering sites assigned correctly

PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.4

Author Response: visual inspection of ORTEP plot does not reveal the described problematic thermal ellipsods, the only possible exception being one oxygen atom on the anionic part of the title compound. due its terminal position a higher degree of thermal motion can be expected in that case.

PLAT717_ALERT_1_C D...A   Unknown or Inconsistent Label ..........    <I>C</I

Author Response: label used in table of intermolecular contacts

PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         10      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          5      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          1

Author Response: alert is caused by hydrogen atom calculated on protonated oxygen atom on carboxylic acid group using HFIX 147 in the SHELX-97 suite

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          7      

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   2 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: Kavitha, Hemmige Yathirajan & Badiadka Narayana - synthesis, research and project settled around compound; Benjamin van Brecht - mounting and selecting of crystals which was very time-consuming due to quality of sample; Thomas Gerber - initiator of this cooperation and supervisor of Xray facility; Richard Betz - structure solution and refinement as well as write up of this 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