(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2007). E63, i140-i141 [ doi:10.1107/S1600536807021733 ]

Sodium barium hexahydrogenhexamolybdoaluminate(III) decahydrate

Y.-B. Pan, R.-G. Cao and S.-X. Liu

Online 10 May 2007

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (l-O) = 0.004 Å
R factor = 0.037
wR factor = 0.087
Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.65 Ratio
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.  #          3      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          7      
              Ba                                                               

Alert level G
PLAT794_ALERT_5_G Check Predicted Bond Valency for Mo1         (6)       6.01      
PLAT794_ALERT_5_G Check Predicted Bond Valency for Mo2         (6)       5.95      
PLAT794_ALERT_5_G Check Predicted Bond Valency for Mo3         (6)       5.97      
PLAT794_ALERT_5_G Check Predicted Bond Valency for Al1         (3)       2.83      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   5 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
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   4 ALERT type 5 Informative message, check