(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2006). E62, i135-i137 [ doi:10.1107/S1600536806017697 ]

Lead germanium oxide

Y. Xu, L.-Y. Cheng, G.-P. Zhou and Y-L. Wang

Online 17 May 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (e-O) = 0.019 Å
R factor = 0.050
wR factor = 0.164
Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.75 Sigma 
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.64       
PLAT120_ALERT_1_C Reported SPGR R-3     Inconsistent with Explicit      R-3R        
PLAT128_ALERT_4_C Non-standard setting of Space group R-3     ....    R-3r          
PLAT144_ALERT_4_C su on alpha    Small or Missing  (x 10000) .....          2 Deg.  
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT731_ALERT_1_C Bond    Calc  3.6909(17), Rep   3.6910(8) ......       2.12 su-Rat
              PB1  -PB1     1.555   5.665                                       
PLAT731_ALERT_1_C Bond    Calc  3.6909(18), Rep   3.6910(8) ......       2.25 su-Rat
              PB1  -PB1     1.555   6.656                                       

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.640
            Tmax scaled      0.176 Tmin scaled      0.132
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           25.50
           From the CIF: _reflns_number_total                628
           From the CIF: _diffrn_reflns_limit_ max hkl   10.    7.   11.
           From the CIF: _diffrn_reflns_limit_ min hkl  -10.   -8.  -11.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   11.   11.   11.
           Calculated minimum hkl  -11.  -11.  -11.

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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