Acta Cryst. (2005). E61, m1509-m1511  [ doi:10.1107/S1600536805021628 ]

N-HS and N-HO hydrogen bonding in tetra-n-butylammonium (imidazolidine-2-thione-2S)dioxo-1²O-di--sulfido-1:2⁴S:S-copper(I)tungstate(VI)

A. Beheshti, W. Clegg, S. H. Dale and A. Solimankhani

Online 9 July 2005

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean (C-C) = 0.007 Å
• Disorder in main residue
• R factor = 0.033
• wR factor = 0.073
• Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      28.00 Perc. 
PLAT731_ALERT_1_B Bond    Calc     0.87(5), Rep   0.868(10) ......       5.00 su-Rat
              N1   -H1      1.555   1.555                                       
PLAT735_ALERT_1_B D-H     Calc     0.87(5), Rep   0.868(10) ......       5.00 su-Rat
              N1   -H1      1.555   1.555                                       

Alert level C
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.77 mm    
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for          W     
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            O1  -W   -CU  -S1    107.00  0.90   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          4     
            O2  -W   -CU  -S1    -72.00  0.90   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          7     
            S2  -W   -CU  -S1     17.10  0.90   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          9     
            S3  -W   -CU  -S1   -162.90  0.90   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         11     
            W   -CU  -S1  -C1    147.50  0.90   1.555   1.555   1.555   1.555   
PLAT731_ALERT_1_C Bond    Calc     0.87(3), Rep   0.867(10) ......       3.00 su-Rat
              N2   -H2      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.87(3), Rep   0.867(10) ......       3.00 su-Rat
              N2   -H2      1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.66(5), Rep     2.66(2) ......       2.50 su-Rat
              H1   -S3      1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.86(3), Rep   1.866(13) ......       2.31 su-Rat
              H2   -O2      1.555   2.745                                       

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

   6 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
   6 ALERT type 4 Improvement, methodology, query or suggestion

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