(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1684-o1686 [ doi:10.1107/S1600536804021312 ]

Nonadecane-1,19-dithiol

N. Nakamura, H. Shimizu and Y. Ogawa

Online 4 September 2004

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R factor = 0.061
wR factor = 0.127
Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95       

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc. 
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.68 mm    
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.23       
PLAT322_ALERT_2_C Check Hybridisation of  S1     in Main Residue .          ?     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT420_ALERT_2_C D-H Without Acceptor       S1     -   H1S    ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       S2     -   H2S    ...          ?       

   0 ALERT level A = In general: serious problem
   1 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion