(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m585-m586 [ doi:10.1107/S1600536804008426 ]

Diaquabis(pyridine-2,5-dicarboxylato)cobalt(II)

Y. Xu, L. Han, B.-Y. Lou and M.-C. Hong

Online 17 April 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.039
wR factor = 0.124
Data-to-parameter ratio = 10.0

checkCIF/PLATON results

No syntax errors found




Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =       7.09
            Cell volume su given      =       4.00
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.99       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.55       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.17 Ratio 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       1.90 Deg.  
              O1   -O2   -H2      2.475   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      11.00 Deg.  
              O3   -O5   -H51     1.565   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      14.00 Deg.  
              O4   -O5   -H52     2.776   1.555   1.555                         

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

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