(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2005). E61, i268-i269 [ doi:10.1107/S1600536805036226 ]

Sodium diiron(III) diphosphate hydroxide dihydrate

S. Gao and S. W. Ng

Online 10 November 2005

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (P-O) = 0.002 Å
R factor = 0.022
wR factor = 0.072
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 .          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.50       
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.86 Ratio 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2     ..  H4      ..       2.13 Ang.  
PLAT758_ALERT_4_C D-H..A  Calc      166.00, Rep      165(6) ......  Senseless su    
              O9   -H9   -O2W     1.555   1.555   1.555                         

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 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
   3 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
   1 ALERT type 4 Improvement, methodology, query or suggestion