Acta Cryst. (2005). E61, i123-i125  [ doi:10.1107/S1600536805016594 ]

A three-dimensional bromo-bridged mixed-valence gold(I,III) compound, Cs₂Au^IAu^IIIBr₆

N. Matsushita, F. Fukuhara and N. Kojima

Online 31 May 2005

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean (u-Br) = 0.002 Å
• R factor = 0.064
• wR factor = 0.170
• Data-to-parameter ratio = 31.6

checkCIF/PLATON results

No syntax errors found




Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -6.006
            Test value =     -5.925
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio 
PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............      -6.01 e/A   3
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        Br1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Au2     

Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 2.00
            Tmin and Tmax reported:      0.011     0.088
            Tmin and Tmax expected:      0.000     0.029
            RR =      7.019
            Please check that your absorption correction is appropriate.
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           34.99
           From the CIF: _reflns_number_total                474
           From the CIF: _diffrn_reflns_limit_ max hkl   12.    8.   18.
           From the CIF: _diffrn_reflns_limit_ min hkl    0.    0.    0.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   12.   12.   18.
           Calculated minimum hkl  -12.  -12.  -18.

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

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

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