(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m174-m176 [ doi:10.1107/S1600536804000431 ]

A mononuclear cobalt(III) complex of the ligand N,N'-bis(pyridin-2-ylmethyl)pyrazine-2,3-dicarboxamide

D. S. Cati and H. Stoeckli-Evans

Online 17 January 2004

Key indicators

Single-crystal X-ray study
T = 153 K
Mean (C-C) = 0.009 Å
Disorder in solvent or counterion
R factor = 0.048
wR factor = 0.119
Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.92

Author Response: ...With the Stoe Image Plate diffraction System Mark I it is only possible to access a maximum of ca. 93% of the Ewald sphere in the triclinic system, if maximum atomic resolution, 0.81 \%A, is to be obtained. Here Theta max. was 26.02\%.

PLAT214_ALERT_2_A Atom O37     (Anion/Solvent) ADP max/min Ratio         6.60 prolat

Author Response: ...This concerns a highly disordered perchlorate anion where I have tried to split the atoms to componsate for the disorder. Unfortunattely atom O37 is prolate.

PLAT773_ALERT_2_A Suspect C-C Bond in CIF    C52    -   C52      =       1.96 Ang.

Author Response: ...This concerns a partially occupied acteonitrile molecule which is disorderd about a center of symmetry.


Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         39 Perc. 

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           26.02
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               9551
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns        10347
           Completeness (_total/calc)             92.31%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.92       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.99 Ratio 
PLAT221_ALERT_4_C Large Solvent/Anion  O     Ueq(max)/Ueq(min) ...       3.91 Ratio 
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....        O31     
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....        O36     
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....        O37     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....       Cl3A     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....       Cl3B     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl2     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C42     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C45     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C48     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C51     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl1     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       >O32     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C22    -   C32      =       1.53 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O2     ..  C4       =       2.98 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O4     ..  C24      =       2.99 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O34    ..  C52      =       2.96 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C8     ..  C51      =       3.18 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.90(6), Rep     0.90(2) ......       3.00 su-Rat
              N6   -H6N     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.87(7), Rep     0.88(2) ......       3.50 su-Rat
              N25  -H25N    1.555   1.555                                       

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

   5 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
  13 ALERT type 4 Improvement, methodology, query or suggestion