Acta Cryst. (2005). E61, m1061-m1062  [ doi:10.1107/S1600536805013929 ]

catena-Poly[bis[aquacopper(I)--4,4'-bipyridine-²N:N'] terephthalate dihydrate]

X.-L. Zhang, Y.-J. Lu, J.-Z. Li and S. W. Ng

Online 7 May 2005

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.003 Å
• R factor = 0.042
• wR factor = 0.113
• Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.468     0.706
            Tmin' and Tmax expected:      0.558     0.688
            RR' =      0.816
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.80       
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.61       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       
PLAT731_ALERT_1_C Bond    Calc     0.83(3), Rep   0.830(10) ......       3.00 su-Rat
              O1W  -H1W2    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H2W1    1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.83(3), Rep   0.830(10) ......       3.00 su-Rat
              O1W  -H2#     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H3#     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

   5 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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