(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, m63 [ doi:10.1107/S160053680804172X ]

{Tris[2-(5-bromo-2-oxidobenzylideneamino)ethyl]amine}manganese(III)

I.-C. Hwang and K. Ha

Online 13 December 2008

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.011 Å
R factor = 0.067
wR factor = 0.238
Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       5.09      
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of .     142.00 A   3 

Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =     0.000
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      2.664
            Test value =      2.625
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       2.66 eA-3 
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         11      
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        300 Deg. 
PLAT234_ALERT_4_C Large Hirshfeld Difference O3     --  C19     ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N1     --  C7      ..       0.12  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C4      ..       0.14  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C4     --  C5      ..       0.13  Ang.

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    

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   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 211
              _chemical_formula_iupac           '[Mn (C27 H24 B~3 N4 O3)]'
              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