Acta Cryst. (2005). E61, m1401-m1402  [ doi:10.1107/S1600536805019215 ]

Diaquadithiocyanatocopper(II)

T. Wu, M.-Z. Ma, R. Zhou, D. Li and S. W. Ng

Online 24 June 2005

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (N-C) = 0.004 Å
• R factor = 0.032
• wR factor = 0.086
• Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found




Alert level B
CELLV02_ALERT_1_B  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 4
            Calculated cell volume su =      15.89
            Cell volume su given      =       9.00
PLAT420_ALERT_2_B D-H Without Acceptor       O2     -   H2     ...          ?       

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S2     -   C2      ..       6.96 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    -   O1      ..       9.10 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    -   O2      ..       9.39 su    
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cu1     
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  S2      ..       2.90 Ang.  

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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