(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o911-o913 [ doi:10.1107/S1600536806003709 ]

cis-anti-cis-Dicyclohexyl-18-crown-6-thiacetazone-methanol (1/2/2)

M. S. Fonari, E. V. Ganin, Y. A. Simonov and W.-J. Wang

Online 3 February 2006

Key indicators

Single-crystal X-ray study
T = 153 K
Mean (C-C) = 0.003 Å
R factor = 0.043
wR factor = 0.123
Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C15     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C19     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.68       
PLAT731_ALERT_1_C Bond    Calc     0.89(5), Rep   0.889(19) ......       2.63 su-Rat
              O5   -H1O     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.89(5), Rep     0.89(2) ......       2.50 su-Rat
              O5   -H1O     1.555   1.555                                       

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

   3 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion