(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1348-o1350 [ doi:10.1107/S1600536804015922 ]

S,S'-Bis(methoxycarbonylmethyl)dithioglyoxime monohydrate

S. Soylu, M. Kandaz and N. Çaliskan

Online 17 July 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.058
wR factor = 0.157
Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.01       
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     -   C3      ..       6.78 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2     -   C3      ..       5.70 su    
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              H2 O                                                              

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion