(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m71-m72 [ doi:10.1107/S1600536803028101 ]

Bis[bis(1,10-phenanthroline)chlorocopper(II)] benzene-1,2,4,5-tetracarboxylate(2-) dihydrate

H.-P. Xiao, M.-L. Hu and X.-H. Li

Online 12 December 2003

Key indicators

Single-crystal X-ray study
T = 273 K
Mean (C-C) = 0.004 Å
R factor = 0.032
wR factor = 0.091
Data-to-parameter ratio = 11.7

checkCIF/PLATON results

No syntax errors found




Alert level C
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 ............       2.00 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.16 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C25     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C29     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.37       
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C28    -   C29      =       1.53 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O3     ..  C3       =       2.95 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.855(10) ......       4.00 su-Rat
              O5   -H31     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.86(3), Rep   0.849(10) ......       3.00 su-Rat
              O5   -H30     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.855(10) ......       4.00 su-Rat
              O5   -H31     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.86(3), Rep   0.849(10) ......       3.00 su-Rat
              O5   -H30     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.02(4), Rep   2.025(14) ......       2.86 su-Rat
              H31  -O1      1.555   2.666                                       

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

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