Acta Cryst. (2012). E68, i5-i6  [ doi:10.1107/S1600536811052482 ]

An ammonium iron(II) pyrophosphate, (NH₄)₂[Fe₃(P₂O₇)₂(H₂O)₂], with a layered structure

B. Liu, X. Zhang, L. Wen, W. Sun and Y.-X. Huang

Online 10 December 2011

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (Fe-O) = 0.003 Å
• R factor = 0.040
• wR factor = 0.085
• Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found




Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.26
           From the CIF: _diffrn_reflns_theta_full          28.26
           From the CIF: _reflns_number_total               1652
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1763
           Completeness (_total/calc)             93.70%
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        111      

Alert level G
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          1      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT793_ALERT_4_G The Model has Chirality at P2      (Verify) ....          R      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   3 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

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