(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o60 [ doi:10.1107/S1600536811052226 ]

Tris(hydroxymethyl)methanaminium trifluoroacetate

M.-L. Liu

Online 10 December 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.061
wR factor = 0.155
Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         C5     

Alert level C
PLAT213_ALERT_2_C Atom F1              has ADP max/min Ratio .....        3.9 prola
PLAT213_ALERT_2_C Atom F3              has ADP max/min Ratio .....        3.2 prola
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.5      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          3      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT195_ALERT_1_G Missing _cell_measurement_theta_max   datum ....          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   4 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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check