(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o645 [ doi:10.1107/S1600536810005647 ]

1,3,3-Trimethyl-5-nitro-1-phenylindane

X.-Y. Ma, D.-F. Wu, Y. Wang, G.-W. Gao and J. Men

Online 17 February 2010

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.004 Å
R factor = 0.057
wR factor = 0.195
Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         72      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         11      
PLAT920_ALERT_1_C Theta(Max)  in CIF and FCF Differ by ...........       0.15 Deg. 

Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.10      
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT793_ALERT_4_G The Model has Chirality at C7      (Verify) ....          R      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   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
   1 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