(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2679-o2681 [ doi:10.1107/S1600536805022828 ]

2-{[N-(Pyridinium-2-ylmethyl)-N-(pyridin-2-ylmethyl)amino]methyl}-1-(pyridin-2-ylmethyl)pyridinium diperchlorate

L. M. D. Ariyananda and R. E. Norman

Online 23 July 2005

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.005 Å
R factor = 0.073
wR factor = 0.161
Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.64 Ratio 

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.02       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.62 Ratio 
PLAT221_ALERT_4_C Large Solvent/Anion  O     Ueq(max)/Ueq(min) ...       3.52 Ratio 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl2     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT432_ALERT_2_C Short Inter X...Y Contact  O8     ..  C7      ..       2.94 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              Cl O4                                                             

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   5 ALERT type 4 Improvement, methodology, query or suggestion