Acta Cryst. (2009). E65, m1113  [ doi:10.1107/S1600536809032425 ]

Bis(2-cyclohexyliminomethyl-4,6-disulfanylphenolato)nickel(II) acetonitrile solvate

Q. Wang, J. Hou, P. Huang and Q.-F. Zeng

Online 22 August 2009

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean (C-C) = 0.006 Å
• R factor = 0.049
• wR factor = 0.166
• Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT415_ALERT_2_B Short Inter D-H..H-X       H3     ..  H31B    ..       2.06 Ang. 

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C8     --  C10     ..       5.45 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C30     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C31     
PLAT420_ALERT_2_C D-H Without Acceptor       S1     -   H1     ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       S2     -   H2     ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       S3     -   H3     ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       S4     -   H4     ...          ?      
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C32     

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C28 H35 N3 Ni1 O2 S4
            Atom count from _chemical_formula_moiety:C28 H37 N3 Ni1 O2 S4
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.35 mm   
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster