Acta Cryst. (2004). E60, m563-m565  [ doi:10.1107/S1600536804008098 ]

[{(H₃C)₃NB(H)₂NC}₂Au][AuI₂]: a linear chain polymer of gold(I) iodide with an unusual isocyanoborane ligand showing aurophilic behaviour

W. C. Kaska, H. A. Mayer, M. R. J. Elsegood, P. N. Horton, M. B. Hursthouse, C. Redshaw and S. M. Humphrey

Key indicators

• Single-crystal X-ray study
• T = 120 K
• Mean (Au-I) = 0.001 Å
• R factor = 0.049
• wR factor = 0.125
• Data-to-parameter ratio = 24.7

checkCIF/PLATON results

No syntax errors found




Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      6.235
            Test value =      5.925
DIFMX02_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 ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       6.24 e/A   3
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.52       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.30 Ratio 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C8 H22 Au B2 N4                                                   

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C4 H11 Au1 B1 I1 N2
            Atom count from _chemical_formula_moiety:C8 H22 Au2 B2 I2 N4

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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