(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m3423-m3424 [ doi:10.1107/S1600536806048094 ]

Hexaaquacobalt(II) bis(4-formylbenzoate) dihydrate

Z.-P. Deng, S. Gao and S. W. Ng

Online 22 November 2006

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.029
wR factor = 0.080
Data-to-parameter ratio = 13.1

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:      0.614     0.860
            Tmin(prime) and Tmax expected:      0.727     0.856
            RR(prime) =      0.840
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.83      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.04      
PLAT301_ALERT_3_C Main Residue  Disorder .........................      17.00 Perc.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          8      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              H2 O                                                             

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

   0 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
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check