Acta Cryst. (2012). E68, m399  [ doi:10.1107/S1600536812007970 ]

(Acetato-O)(aqua-O)(2-{bis[(3,5-dimethyl-1H-pyrazol-1-yl-N²)methyl]amino-N}ethanol-O)nickel(II) perchlorate monohydrate

J. Zhou and M. Shu

Online 10 March 2012

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.008 Å
• Disorder in solvent or counterion
• R factor = 0.059
• wR factor = 0.142
• Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O5     -   H30    ...          ?      

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         45 Perc.
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0075 Ang  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C16 H28 N5 Ni O4                                                 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         29      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         18      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT195_ALERT_1_G Missing _cell_measurement_theta_max   datum ....          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................         83 Perc.
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C6     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C5     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C12     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C11     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C16     
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            O2  -NI  -N1  -C7    118.30  1.10   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          6     
            O2  -NI  -N1  -C1   -123.50  1.10   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         11     
            O2  -NI  -N1  -C13    -1.30  1.30   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         48     
            O4  -NI  -O1  -C14    18.10  1.60   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         52     
            N1  -NI  -O2  -C15   155.80  1.10   1.555   1.555   1.555   1.555  
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         26      

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

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

Copyright © International Union of Crystallography
IUCr Webmaster