(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2558 [ doi:10.1107/S1600536810034884 ]

Lamotriginium dihydrogen phosphate-4-(dimethylamino)benzaldehyde (1/1)

S. N. Razzaq, I. U. Khan, O. Sahin and O. Büyükgüngör

Online 15 September 2010

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.007 Å
R factor = 0.068
wR factor = 0.240
Data-to-parameter ratio = 13.7

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 =      1.815
            Test value =      1.700
PLAT097_ALERT_2_B Large Reported Max.  (Positive) Residual Density       1.82 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.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.34      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.07      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         79      
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          8      

Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.       0.13       
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          8      
PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ..          17      

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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