(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m462-m464 [ doi:10.1107/S1600536806004181 ]

fac-Tris(tert-butyl isocyanide)tricarbonylmolybdenum(0)

W. Imhof, K. Halbauer, D. Dönnecke and H. Görls

Online 8 February 2006

Key indicators

Single-crystal X-ray study
T = 183 K
Mean (C-C) = 0.007 Å
R factor = 0.052
wR factor = 0.117
Data-to-parameter ratio = 22.2

checkCIF/PLATON results

No syntax errors found



Datablock: I



Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.92 Ratio 
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C12     

Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo     -   C11     ..       6.18 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo     -   C17     ..       5.43 su    
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2     
PLAT480_ALERT_4_C Long H...A H-Bond Reported H15B   ..  O3      ..       2.81 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9B    ..  O3      ..       2.82 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H8A    ..  O1      ..       2.85 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C8     ..  O1      ..       3.75 Ang.  

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

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