(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, m520-m521 [ doi:10.1107/S1600536810013061 ]

Hexaaquamanganese(II) bis{[N-(3-methoxy-2-oxidobenzylidene)glycylglycinato]copper(II)} hexahydrate

L.-W. Lei, Y.-Z. Jiang and Y. Zou

Online 14 April 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.010 Å
R factor = 0.057
wR factor = 0.129
Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT923_ALERT_1_A S    values in the CIF and FCF Differ by .......      -0.30

Author Response: FCF and CIF were taken from the final refinement cycle. Differences may be due to a different weighting scheme of SHELX and PLATON


Alert level B
PLAT919_ALERT_3_B Reflection(s) # Likely Affected by the Beamstop           1      
PLAT928_ALERT_1_B Reported and Calculated    S value   Differ by .      -0.30      

Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.790
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         10      
PLAT417_ALERT_2_C Short Inter D-H..H-D       H7C    ..  H9B     ..       2.11 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.594         46      
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Mn1     
PLAT922_ALERT_1_C wR2 * 100.0 in the CIF and FCF Differ by .......       0.32      
PLAT927_ALERT_1_C Reported and Calculated  wR2 * 100.0 Differ by .       0.31      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        114      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       1000 Deg. 
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    

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

   8 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
   4 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check