(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, m71 [ doi:10.1107/S1600536809052933 ]

{-trans-N,N'-Bis[2-(2-hydroxyethylamino)ethyl]oxamidato(2-)}bis[picratonickel(II)]

C. Tian

Online 16 December 2009

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.035
wR factor = 0.087
Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    --  O1      ..       5.39 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    --  O2      ..       8.29 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    --  O4      ..       6.22 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N5     
PLAT432_ALERT_2_C Short Inter X...Y Contact  O9     ..  C1      ..       2.92 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         66      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         46     
            C1  -N1  -NI1 -O3    -74.60  0.80   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         47     
            C2  -N1  -NI1 -O3    102.00  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 ... #         56     
            C6  -O3  -NI1 -N1    -25.60  1.00   1.555   1.555   1.555   1.555  
PLAT793_ALERT_4_G The Model has Chirality at N2      (Verify) ....          R      

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check