Acta Cryst. (2005). E61, i9-i11  [ doi:10.1107/S1600536804034105 ]

Reinvestigation of Hg₂GeSe₄ based on single-crystal data

Y. Dong, S. Kim and H. Yun

Online 8 January 2005

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean (Se-Ge) = 0.003 Å
• R factor = 0.056
• wR factor = 0.145
• Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found




Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           27.42
           From the CIF: _reflns_number_total                263
           Count of symmetry unique reflns          222
           Completeness (_total/calc)            118.47%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured        41
           Fraction of Friedel pairs measured     0.185
           Are heavy atom types Z>Si present          yes

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

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

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