(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2384-o2386 [ doi:10.1107/S1600536805020350 ]

1,4-Bis[(Z)-2-(3-mesityl-3-methylcyclobutyl)-2-(thiosemicarbazono)ethyl]piperazine dimethyl sulfoxide disolvate

C. Yüksektepe, S. Soylu, H. Saraçoglu, N. Çaliskan, A. Çukurovali, I. Yilmaz and C. Kazaz

Online 6 July 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
Disorder in solvent or counterion
R factor = 0.058
wR factor = 0.174
Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.76       
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.21 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.76 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       S44A     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        S55     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      33.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C19     

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  12 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
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion