(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o2795 [ doi:10.1107/S160053681103950X ]

Cyclohexyl(methyl)ammonium {bis[cyclohexyl(methyl)amino]phosphoryl}(4-methylphenylsulfonyl)azanide

M. Pourayoubi, H. Fadaei, A. Tarahhomi and M. Parvez

Online 30 September 2011

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.007 Å
R factor = 0.085
wR factor = 0.189
Data-to-parameter ratio = 21.9

checkCIF/PLATON results

No syntax errors found




Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.160
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 .........      0.160      
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.6 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C16     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0067 Ang  
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         26      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         93      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          2      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          1      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  11 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   1 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check