(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1516-m1518 [ doi:10.1107/S1600536804023608 ]

Chlorobis(1,10-phenanthroline)copper(II) 5-nitroisophthalate(1-) dihydrate

M.-D. Ye, H.-P. Xiao and M.-L. Hu

Online 30 September 2004

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.013 Å
R factor = 0.103
wR factor = 0.204
Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found




Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.103
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         N5     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.59       
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........         O3     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         13       
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2A    ..  H7A     ..       2.15 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.80(5), Rep   0.805(19) ......       2.63 su-Rat
              O7   -H7A     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.83(7), Rep     0.83(2) ......       3.50 su-Rat
              O8   -H8A     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.82(6), Rep     0.82(2) ......       3.00 su-Rat
              O8   -H8B     1.555   1.555                                       

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

   4 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
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion