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Acta Cryst. (2006). E62, i91-i93  [ doi:10.1107/S1600536806009147 ]

Dipotassium heptafluorotantalate(V), [beta]-K2TaF7, at 509 K

V. Langer, L. Smrcok and M. Boca

Online 15 March 2006

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
ABSTM02_ALERT_3_A  Crystal and compound unsuitable for non-numerical
               corrections. Product of mu and tmid > 3.0
             Value of mu given =    17.298 tmid =     0.280
Author Response: The Rint dropped from 0.155 to 0.0617 using SADABS (Sheldrick, 2001) and the anisotropic atomic displacement parameters are not unusual. The crystal after measurement did not diffract and we could not index its faces. 
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.87
Author Response: Unfortunatelly, the crystal suddenly did not diffract anymore. 
PLAT065_ALERT_3_A Crystal Requires Numerical Correction mu*tmid ..       4.84
Author Response: As above. 
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         Ta
Author Response: The data was collected at 509K so that the values of displacement parameters of some atoms are larger than usual. 

Alert level B
PLAT063_ALERT_3_B Crystal Probably too Large for Beam Size .......       0.82 mm    


Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.09       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              K                                                                 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              K                                                                 


Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           28.32
           From the CIF: _reflns_number_total                771
           From the CIF: _diffrn_reflns_limit_ max hkl    5.    5.   16.
           From the CIF: _diffrn_reflns_limit_ min hkl  -13.   -4.  -14.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   13.    7.   16.
           Calculated minimum hkl  -13.   -7.  -16.


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

   1 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
   3 ALERT type 4 Improvement, methodology, query or suggestion

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