Acta Cryst. (2005). E61, m1376-m1378  [ doi:10.1107/S1600536805018982 ]

Hexaaquanickelate(II) bis(thiodiacetato-³O,S,O')nickel(II) tetrahydrate

T.-T. Pan, J.-R. Su and D.-J. Xu

Online 24 June 2005

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.004 Å
• Disorder in solvent or counterion
• R factor = 0.021
• wR factor = 0.061
• Data-to-parameter ratio = 17.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         96 PerFit
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         96 PerFit

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................       8.00 Perc. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1B    ..  H3B     ..       2.13 Ang.  
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2A    ..  H4A     ..       2.14 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               4886
           Count of symmetry unique reflns         2548
           Completeness (_total/calc)            191.76%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2338
           Fraction of Friedel pairs measured     0.918
           Are heavy atom types Z>Si present        yes

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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

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