(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o619 [ doi:10.1107/S1600536810005088 ]

5-Methyl 3-(2-methylprop-3-yl) 2,6-dimethyl-4-(2-nitrosophenyl)pyridine-3,5-dicarboxylate

H. Chen, D. Qu, Q.-F. Wang and R. Jiang

Online 13 February 2010

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R factor = 0.077
wR factor = 0.311
Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found




Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      0.814
            Test value =      0.800
PLAT097_ALERT_2_B Large Reported Max.  (Positive) Residual Density       0.81 eA-3 

Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.311
PLAT084_ALERT_2_C High R2 Value ..................................       0.31      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.86      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C18     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         28      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          3      
PLAT921_ALERT_1_C R1  * 100.0 in the CIF and FCF Differ by .......       0.43      
PLAT922_ALERT_1_C wR2 * 100.0 in the CIF and FCF Differ by .......      -0.44      
PLAT926_ALERT_1_C Reported and Calculated   R1 * 100.0 Differ by .       0.11      
PLAT927_ALERT_1_C Reported and Calculated  wR2 * 100.0 Differ by .      -0.15      

Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.24      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        300 Deg. 

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

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