(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, m1414-m1415
[ doi:10.1107/S1600536812043917 ]

Bis(2,2':6',2''-terpyridine)ruthenium(II) bis(perchlorate) hemihydrate

M. Kozlowska, P. Rodziewicz, D. M. Brus, J. Breczko and K. Brzezinski

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.005 Å
Disorder in solvent or counterion
R factor = 0.042
wR factor = 0.083
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          2      

Alert level C
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl1A     
PLAT717_ALERT_1_C D...A   Unknown or Inconsistent Label ..........    <I>CG</     
PLAT717_ALERT_1_C D...A   Unknown or Inconsistent Label ..........    <I>CG</     
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      4.455      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          5      
PLAT975_ALERT_2_C Positive Residual Density at 1.03A from O4B    .       0.60 eA-3 
PLAT975_ALERT_2_C Positive Residual Density at 0.85A from O4B    .       0.51 eA-3 

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          3      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in CIF ...          ?
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       7.00      
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................          5 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          3      

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

   4 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
   4 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check