(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o978-o979 [ doi:10.1107/S1600536808009410 ]

N-{3-[Bis(2-hydroxyethyl)aminomethyl]-5-nitrophenyl}benzamide

A. Mai, G. S. Khan, G. R. Clark and D. Barker

Online 3 May 2008

Key indicators

Single-crystal X-ray study
T = 90 K
Mean (C-C) = 0.003 Å
R factor = 0.059
wR factor = 0.134
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.62 Ratio

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.857     0.978
            Tmin(prime) and Tmax expected:      0.965     0.980
            RR(prime) =      0.890
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.89      
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) .....         10 Ang. 
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....         10 Ang. 
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.30 Ratio
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O4B    -   HO4B   ...       1.03 Ang. 
PLAT414_ALERT_2_C Short Intra D-H..H-X       H1B    ..  H10B    ..       1.99 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          8      

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   9 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check