(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m2898-m2900 [ doi:10.1107/S1600536806041821 ]

Hexaaquamagnesium(II) bis(5-carboxy-1H-imidazole-4-carboxylate) dihydrate

X.-F. Zhang, S. Gao, L.-H. Huo and H. Zhao

Online 13 October 2006

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.003 Å
R factor = 0.030
wR factor = 0.067
Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.04      
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         16      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              H2 O                                                             

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               4188
           Count of symmetry unique reflns         2287
           Completeness (_total/calc)            183.12%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1901
           Fraction of Friedel pairs measured     0.831
           Are heavy atom types Z>Si present         no

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

   1 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
   0 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check