(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1804-o1806 [ doi:10.1107/S160053680402269X ]

High-temperature phase of 5-tert-butylpyrazole

F. Zhang, M. Wagner and J. W. Bats

Online 18 September 2004

Key indicators

Single-crystal X-ray study
T = 195 K
Mean (C-C) = 0.003 Å
R factor = 0.060
wR factor = 0.151
Data-to-parameter ratio = 22.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for         C4     

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         44 Perc. 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.19 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.96 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C11    -   C12     ..       5.11 su    
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C11     
PLAT480_ALERT_4_C Long H...A H-Bond Reported H7B    ..  CG2     ..       3.01 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12B   ..  CG1     ..       3.03 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H14B   ..  CG2     ..       3.07 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C7     ..  CG2     ..       3.93 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C12    ..  CG1     ..       3.97 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C7 H12 N2                                                         

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  11 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion