(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2010). E66, m1025 [ doi:10.1107/S1600536810029181 ]
Aqua(dimethylformamide){tris[(1-methyl-1H-benzimidazol-2-yl)methyl]amine}nickel(II) dipicrate

K. Li, T. Sun, Y. Yang, B. Jia and H. Wu

Online 31 July 2010
Key indicators

Single-crystal X-ray study
T = 153 K
Mean (C-C) = 0.007 Å
R factor = 0.050
wR factor = 0.159
Data-to-parameter ratio = 12.6
checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O6     ..  N10     ..       2.86 Ang. 
PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) .....         14      

Alert level C
PLAT213_ALERT_2_C Atom C29             has ADP max/min Ratio .....       3.20 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.96 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Uiso(max)/Uso(min) ...       4.40 Rati
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N8     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N9     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N11     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         13      
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on     Ni       1.09 eA-3 
PLAT731_ALERT_1_C Bond    Calc     0.86(6), Rep     0.86(2) ......       3.00 su-Ra
              O2   -H2D     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.85(5), Rep     0.85(2) ......       2.50 su-Ra
              O2   -H2C     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.86(6), Rep     0.86(2) ......       3.00 su-Ra
              O2   -H2D     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.85(5), Rep     0.85(2) ......       2.50 su-Ra
              O2   -H2C     1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.86(6), Rep     1.86(2) ......       3.00 su-Ra
              H2D  -O3      1.555   1.555                                      
PLAT751_ALERT_4_C Bond    Calc     0.00000, Rep    0.000(9) ......  Senseless su   
              O3   -O3      1.555   1.555                                      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          4      

Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       5.40      
PLAT432_ALERT_2_G Short Inter X...Y Contact  O10    ..  C17     ..       3.01 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C25     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C26     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C27     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C29     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C30     
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          5     
            N7  -NI  -O1  -C28   134.90  1.40   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         29     
            O2  -NI  -N5  -C18    10.50  1.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         34     
            O2  -NI  -N5  -C24  -173.40  0.70   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         38     
            O1  -NI  -N7  -C9    166.30  1.40   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         43     
            O1  -NI  -N7  -C8    -73.50  1.50   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         48     
            O1  -NI  -N7  -C17    46.40  1.60   1.555   1.555   1.555   1.555  
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg. 
              O3   -O3   -C31     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg. 
              O3   -C31  -O3      1.555   1.555   1.555                        

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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
  15 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check