(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, m708-m710 [ doi:10.1107/S1600536804010086 ]

-Terephthalato-bis[aquachloro(1,10-phenanthroline)copper(II)] -terephthalato-bis[diaqua(1,10-phenanthroline)cuprate(II)] dichloride dihydrate

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

Online 30 April 2004

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.007 Å
R factor = 0.069
wR factor = 0.149
Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    -   Cl1     ..       5.51 su    
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT731_ALERT_1_C Bond    Calc     0.82(4), Rep   0.813(19) ......       2.11 su-Rat
              O3   -H3A     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.839(19) ......       2.11 su-Rat
              O6   -H6B     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.83(5), Rep     0.83(2) ......       2.50 su-Rat
              O8   -H8B     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.82(4), Rep   0.813(19) ......       2.11 su-Rat
              O3   -H3A     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.839(19) ......       2.11 su-Rat
              O6   -H6B     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.83(5), Rep     0.83(2) ......       2.50 su-Rat
              O8   -H8B     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.62(4), Rep   2.624(19) ......       2.11 su-Rat
              H7B  -CL1     1.555   1.545                                       

   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

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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