Acta Cryst. (2005). E61, m1478-m1480  [ doi:10.1107/S1600536805020866 ]

catena-Poly[[bis(ethane-1,2-diaminium) [ferrate(III)--hydroxo-²O:O-di--sulfato-⁴O:O']] sulfate monohydrate]

Y.-L. Fu, Z.-W. Xu, J.-L. Ren and S. W. Ng

Online 6 July 2005

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.003 Å
• R factor = 0.028
• wR factor = 0.081
• Data-to-parameter ratio = 11.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          8       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         14       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H1W2    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N1   -H1N1    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.96(3), Rep   0.950(10) ......       3.00 su-Rat
              C1   -H1A     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H2#     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N1   -H3#     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.98(3), Rep   1.990(10) ......       3.00 su-Rat
              H2#  -O7      1.555   1.545                                       

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

   7 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
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion


checkCIF publication errors

Alert level A
PUBL023_ALERT_1_A There is a mismatched ^ on line 131
              [Fe(OH)(SO~4~)~2~]~n~ chain whose Fe^III atoms are bridged by the hydroxo and
              If you require a ^ then it should be escaped
              with a \, i.e. \^
              Otherwise there must be a matching closing ~, e.g. ^12^C

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

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