[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m623
[ doi:10.1107/S1600536812015437 ]

Tetrakis(1-phenyl-1H-imidazole-[kappa]N3)bis(thiocyanato-[kappa]N)nickel(II)

S.-M. Zheng and B.-C. Liu

Online 18 April 2012

Key indicators

checkCIF/PLATON results

No syntax errors found






Alert level B
PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) .....         12      
PLAT973_ALERT_2_B Large Calcd. Positive Residual Density on    Ni2       1.56 eA-3 


Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C6     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C17     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C22     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C24     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C25     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C27     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C28     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C19     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C23     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C26     
PLAT331_ALERT_2_C Small Average Phenyl   C-C Dist. C13    -C18           1.37 Ang. 
PLAT331_ALERT_2_C Small Average Phenyl   C-C Dist. C23    -C28           1.36 Ang. 
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0097 Ang  
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          9      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          5      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          1      
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on    Ni1       1.35 eA-3 


Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.14      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.00100 Deg. 
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Ni1    --  N5      ..        5.5 su   
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Ni2    --  N10     ..        7.5 su   
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          5     
            N1  -NI1 -N1  -C1     13.00  0.00   2.675   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         10     
            N1  -NI1 -N1  -C2      5.00  0.00   2.675   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         13     
            N3  -NI1 -N3  -C10    12.00  0.00   2.675   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         18     
            N3  -NI1 -N3  -C11     6.00  0.00   2.675   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         21     
            N5  -NI1 -N5  -C19     6.00  0.00   2.675   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         22     
            N3  -NI1 -N5  -C19   -11.00  3.00   2.675   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         23     
            N3  -NI1 -N5  -C19   169.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         24     
            N1  -NI1 -N5  -C19  -101.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         25     
            N1  -NI1 -N5  -C19    79.00  3.00   2.675   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         30     
            N6  -NI2 -N6  -C20     9.00  0.00   2.666   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         35     
            N6  -NI2 -N6  -C21     9.00  0.00   2.666   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         38     
            N8  -NI2 -N8  -C29    12.00  0.00   2.666   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         43     
            N8  -NI2 -N8  -C30     6.00  0.00   2.666   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         46     
            N10 -NI2 -N10 -C38     2.00  0.00   2.666   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         93     
            NI1 -N5  -C19 -S1    128.00 27.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        136     
            NI2 -N10 -C38 -S2      9.00  0.00   1.555   1.555   1.555   1.555  
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......          !


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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  19 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
  17 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

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