Acta Cryst. (2009). E65, m538-m539  [ doi:10.1107/S1600536809013646 ]

Poly[[diaquabis(₂-4,4'-bipyridine)manganese(II)] bis[2-(2-carboxyphenyldisulfanyl)benzoate]]

M. Hu, S.-T. Ma, L.-Q. Guo and S.-M. Fang

Online 22 April 2009

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.003 Å
• R factor = 0.032
• wR factor = 0.081
• Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =     0.000
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N1     --  C10     ..       5.02 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mn1    --  N1      ..       6.14 su   
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         49     
            N1  -MN1 -N1  -C6     12.00  0.00   2.556   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         54     
            N1  -MN1 -N1  -C10     5.00  0.00   2.556   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         65     
            N2  -MN1 -N2  -C5     14.00  0.00   2.556   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         70     
            N2  -MN1 -N2  -C1      3.00  0.00   2.556   1.555   1.555   1.555  

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

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


checkCIF publication errors

Alert level A
PUBL022_ALERT_1_A There is a mismatched ~ on line 267
              was carefully layered on top of an aqueous solution (15 ml) of Mn(ClO~4~)~2
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~
PUBL022_ALERT_1_A There is a mismatched ~ on line 268
              ~(0.1 mmol) in a test tube. Yellow single crystals suitable for X-ray analysis
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~

   2 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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