Acta Cryst. (2006). E62, m3089-m3091  [ doi:10.1107/S1600536806043637 ]

Bis[(1,10-phenanthroline-²N,N')(2-sulfidopyridine N-oxide-²S,O)copper(II)] tetrathionate trihydrate

Y.-F. Liu, H.-T. Xia, H.-W. Chen and D.-Q. Wang

Online 27 October 2006

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.019 Å
• R factor = 0.045
• wR factor = 0.117
• Data-to-parameter ratio = 6.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         19      

Alert level C
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98      
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       6.87      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu2    -   S2      ..       5.05 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu2    -   O2      ..       6.56 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C33     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S6     
PLAT417_ALERT_2_C Short Inter D-H..H-D       H35    ..  H35     ..       2.14 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  S2      ..       2.99 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H19    ..  S1      ..       2.94 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H22    ..  O11     ..       2.64 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H8     ..  O6      ..       2.63 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H30    ..  O4      ..       2.64 Ang. 

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           25.01
           From the CIF: _reflns_number_total               3657
           Count of symmetry unique reflns         3667
           Completeness (_total/calc)             99.73%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present        yes

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   7 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster