(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1202-m1204 [ doi:10.1107/S160053680401846X ]

Aqua(benzene-1,4-dioxyacetate)bis(2,2-bipyridine)cobalt(II) tetrahydrate

S. Gao, J.-W. Liu, L.-H. Huo and H. Zhao

Online 7 August 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.051
wR factor = 0.097
Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O3      ..       2.84 Ang.  

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   O1      ..       7.11 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   O1W     ..       8.58 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N1      ..       9.23 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N2      ..       7.67 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N3      ..       7.20 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N4      ..       6.44 su    
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1W1   ..  H4W2    ..       2.14 Ang.  
PLAT417_ALERT_2_C Short Inter D-H..H-D       H3W2   ..  H5W2    ..       2.11 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         10       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              H2 O                                                              
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5       
              H2 O                                                              

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

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