Acta Cryst. (2006). E62, m3194-m3196  [ doi:10.1107/S1600536806044928 ]

catena-Poly[[[aqua(pyrazino[2,3-f][1,10]phenanthroline-²N,N')copper(II)]--terephthalato-²O:O'] N,N-dimethylformamide monohydrate]

G.-B. Che, Z.-L. Xu and S. W. Ng

Online 3 November 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.005 Å
• Disorder in main residue
• R factor = 0.050
• wR factor = 0.144
• Data-to-parameter ratio = 13.3

checkCIF/PLATON results

No syntax errors found



Alert level A
DIFF020_ALERT_1_A  _diffrn_standards_interval_count and
            _diffrn_standards_interval_time are missing. Number of measurements
            between standards or time (min) between standards.
DIFF022_ALERT_1_A  _diffrn_standards_decay_% is missing
            Percentage decrease in standards intensity.
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set          ?

Alert level B
PLAT415_ALERT_2_B Short Inter D-H..H-X       H1W1   ..  H13C    ..       2.03 Ang. 
PLAT415_ALERT_2_B Short Inter D-H..H-X       H1W1   ..  H13C    ..       2.03 Ang. 
PLAT416_ALERT_2_B Short Intra D-H..H-D       H1W2   ..  H2W2    ..       1.86 Ang. 
PLAT416_ALERT_2_B Short Intra D-H..H-D       H1W2   ..  H2W2    ..       1.86 Ang. 

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.701     0.909
            Tmin(prime) and Tmax expected:      0.811     0.908
            RR(prime) =      0.863
            Please check that your absorption correction is appropriate.
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 ............       0.50 Ratio
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.86      
PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ...    1197.00 Ang-3
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N2     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4      
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.850(10) ......       4.00 su-Ra
              O1W  -H1W2    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.850(10) ......       4.00 su-Ra
              O1W  -H2#     1.555   1.555                                      

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

   3 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

  12 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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