Acta Cryst. (2005). E61, i180-i181  [ doi:10.1107/S1600536805022397 ]

Cu₃NbS₄

M. Kars, A. Rebbah and H. Rebbah

Online 20 juillet 2005

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean (Cu-S) = 0.001 Å
• R factor = 0.032
• wR factor = 0.038
• Data-to-parameter ratio = 22.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?
PLAT731_ALERT_1_C Bond    Calc  2.3111(11), Rep   2.3112(5) ......       2.20 su-Rat
              NB   -S       1.555   1.555                                       
PLAT732_ALERT_1_C Angle   Calc    54.74(3), Rep    54.75(1) ......       3.33 su-Rat
              CU   -NB   -S       1.555   1.555   1.555                         

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           45.00
           From the CIF: _reflns_number_total                177
           Count of symmetry unique reflns          177
           Completeness (_total/calc)            100.00%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present          yes

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

   3 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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