Acta Cryst. (2006). E62, m3197-m3199  [ doi:10.1107/S1600536806045107 ]

catena-Poly[[[aqua(pyrazino[2,3-f][1,10]phenanthroline-²N,N')copper(II)]--isophthalato-²O:O'] N,N-dimethylformamide solvate 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) = 0.003 Å
• Disorder in main residue
• R factor = 0.038
• wR factor = 0.107
• Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.552     0.845
            Tmin(prime) and Tmax expected:      0.819     0.840
            RR(prime) =      0.670
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.67      
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1W2   ..  H2W2    ..       1.95 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1W2   ..  H2W2    ..       1.95 Ang. 

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 ............       0.50 Ratio
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       6.00 Perc.
PLAT415_ALERT_2_C Short Inter D-H..H-X       H1W1   ..  H14C    ..       2.11 Ang. 
PLAT415_ALERT_2_C Short Inter D-H..H-X       H1W1   ..  H14C    ..       2.11 Ang. 
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........    O1<I>W<     
                    CU1    O1<I>W<                                             
PLAT712_ALERT_1_C ANGLE   Unknown or Inconsistent Label ..........    O1<I>W<     
                    O1     CU1    O1<I>W<                                      
PLAT712_ALERT_1_C ANGLE   Unknown or Inconsistent Label ..........    O1<I>W<     
                    O1<I>W<CU1    N1                                           
PLAT715_ALERT_1_C D-H     Unknown or Inconsistent Label ..........    O1<I>W<     
PLAT715_ALERT_1_C D-H     Unknown or Inconsistent Label ..........    O1<I>W<     
PLAT715_ALERT_1_C D-H     Unknown or Inconsistent Label ..........    O2<I>W<     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4      

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    

   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  15 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
   5 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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