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Acta Cryst. (2006). E62, m3439-m3441  [ doi:10.1107/S1600536806048343 ]

[mu]3-Oxo-hexa-[mu]2-pivalato-(pivalic acid-[kappa]O)bis(pyridine-[kappa]N)trimanganese(III,III,II)

M. Sari, M. Poyraz, O. Büyükgüngör and R. D. Cannon

Online 24 November 2006

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......         30      
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...      10.00 Ratio
Author Response: Some tert-butyls groups showed abnormally high displacement parameters,but all these atoms were refined with anisotropic displacement parameters, with a positive definite thermal tensor. This gives high U~eq~(max):U~eq~(min) ratios for C and H atoms. 

Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.42 Ratio
Author Response: Some tert-butyls groups showed abnormally high displacement parameters,but all these atoms were refined with anisotropic displacement parameters, with a positive definite thermal tensor. This gives high U~eq~(max):U~eq~(min) ratios for C and H atoms. 
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.41 Ratio
Author Response: Some tert-butyls groups showed abnormally high displacement parameters,but all these atoms were refined with anisotropic displacement parameters, with a positive definite thermal tensor. This gives high U~eq~(max):U~eq~(min) ratios for C and H atoms. 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.40 Ratio
Author Response: Some tert-butyls groups showed abnormally high displacement parameters,but all these atoms were refined with anisotropic displacement parameters, with a positive definite thermal tensor. This gives high U~eq~(max):U~eq~(min) ratios for C and H atoms. 
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C67
Author Response: .False alarms may occur for terminal groups such as the t-butyl moiety. 
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C82
Author Response: .False alarms may occur for terminal groups such as the t-butyl moiety. 
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H2     ..  H70F    ..       2.04 Ang. 


Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.110
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11      
PLAT030_ALERT_1_C _diffrn_reflns_number .LE.  _reflns_number_total          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.80 Ratio
Author Response: Some tert-butyls groups showed abnormally high displacement parameters,but all these atoms were refined with anisotropic displacement parameters, with a positive definite thermal tensor. This gives high U~eq~(max):U~eq~(min) ratios for C and H atoms. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12
Author Response: .False alarms may occur for terminal groups such as the t-butyl moiety. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22
Author Response: .False alarms may occur for terminal groups such as the t-butyl moiety. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C27
Author Response: .False alarms may occur for terminal groups such as the t-butyl moiety. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C32
Author Response: .False alarms may occur for terminal groups such as the t-butyl moiety. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C42
Author Response: .False alarms may occur for terminal groups such as the t-butyl moiety. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C77
Author Response: .False alarms may occur for terminal groups such as the t-butyl moiety. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C87
Author Response: .False alarms may occur for terminal groups such as the t-butyl moiety. 
PLAT301_ALERT_3_C Main Residue  Disorder .........................      19.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8      


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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   0 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 270
              _vrf_PLAT201_~I
              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~


   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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