(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, m171 [ doi:10.1107/S160053681005419X ]

5-(Pyridinium-3-yl)tetrazol-1-ide hexaaquamagnesium dichloride

J. Dai and X.-Y. Chen

Online 15 January 2011

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.003 Å
R factor = 0.041
wR factor = 0.101
Data-to-parameter ratio = 18.0

checkCIF/PLATON results

No syntax errors found




Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =      22.60
            Cell volume su given      =      19.00
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Mg1     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          3      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         11      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          6      

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

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