Acta Cryst. (2010). E66, m213-m214  [ doi:10.1107/S1600536810002953 ]

Poly[[tris(₃-2-oxidopyridinium-3-carboxylato)manganese(II)sodium(I)] monohydrate]

B.-Y. Zhang, J.-J. Nie and D.-J. Xu

Online 30 January 2010

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean (C-C) = 0.005 Å
• Disorder in solvent or counterion
• R factor = 0.033
• wR factor = 0.099
• Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O3      ..       2.79 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O3      ..       2.79 Ang. 

Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.81      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.599          3      
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
PLAT152_ALERT_1_C The Supplied and Calc. Volume s.u. Differ by ...         -3 Units

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.20
           From the CIF: _reflns_number_total               1315
           Count of symmetry unique reflns          676
           Completeness (_total/calc)            194.53%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       639
           Fraction of Friedel pairs measured     0.945
           Are heavy atom types Z>Si present        yes
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      50.00 Perc.
PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............          1 Times

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

   4 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
   1 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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