Acta Cryst. (2010). E66, m305  [ doi:10.1107/S1600536810005684 ]

Diaquabis(5-carboxy-2-propyl-1H-imidazole-4-carboxylato-²N³,O⁴)magnesium(II) 3.5-hydrate

X.-Y. Liu and L.-H. Liu

Online 17 February 2010

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.005 Å
• Disorder in main residue
• R factor = 0.058
• wR factor = 0.178
• Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.02 Ratio
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT432_ALERT_2_C Short Inter X...Y Contact  C7'    ..  C8'     ..       3.10 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         70      
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT927_ALERT_1_C Reported and Calculated  wR2 * 100.0 Differ by .      -0.11      

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      16.00 Perc.
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      13.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          7      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

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

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