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Acta Cryst. (2005). E61, m1313-m1315  [ doi:10.1107/S1600536805018027 ]

1,3-Bis(diphenylphosphino)propane-2[kappa]2P,P'-{[mu]-2-[bis(2-mercaptoethyl)amino]ethanesulfinato(3-)-1[kappa]4N,S,S',S'':2[kappa]2S,S'}chloro-2[kappa]Cl-dinitroso-1[kappa]2N-iron(II)nickel(II) acetonitrile hemisolvate

S. E. Duff, P. B. Hitchcock, S. C. Davies, J. E. Barclay and D. J. Evans

Online 17 June 2005

Key indicators

checkCIF/PLATON results

No syntax errors found



Datablock: I



Alert level A
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......         80
Author Response: ... 
  The crystal was only weakly diffracting and C, N and O atoms had to be
  refined isotropically to avoid them going non-positive definite.



Alert level B
RINTA01_ALERT_3_B  The value of Rint is greater than 0.15
            Rint given   0.155
PLAT020_ALERT_3_B The value of Rint is greater than 0.10 .........       0.16       
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Fe     -   S3      ..      20.67 su    
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C1     
PLAT341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         19       
PLAT430_ALERT_2_B Short Inter D...A Contact  O4B    ..  O4B     ..       2.72 Ang.  


Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.108
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.256
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc. 
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.94       
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT082_ALERT_2_C High R1 Value ..................................       0.11       
PLAT084_ALERT_2_C High R2 Value ..................................       0.26       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.05       
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          3       
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N3     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C3     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        N2B     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        N3B     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C20B     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C1S     
PLAT321_ALERT_2_C Check Hybridisation of  C1S    in Solvent/Ion ..          ?     
PLAT321_ALERT_2_C Check Hybridisation of  C2S    in Solvent/Ion ..          ?     
PLAT432_ALERT_2_C Short Inter X...Y Contact  C1S    ..  C14B    ..       3.16 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C2S    ..  C13B    ..       3.13 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         18       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              C2 N                                                              


Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C68 H79 Cl2 Fe2 N7 Ni2 O8 P4 S
            Atom count from the _atom_site data:  C68 H76 Cl2 Fe2 N7 Ni2 O8 P4 S
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.939
            Tmax scaled      0.975 Tmin scaled      0.864
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C68 H79 Cl2 Fe2 N7 Ni2 O8 P4 S6
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        272.00    272.00    0.00
           H        316.00    304.00   12.00
           Cl         8.00      8.00    0.00
           Fe         8.00      8.00    0.00
           N         28.00     28.00    0.00
           Ni         8.00      8.00    0.00
           O         32.00     32.00    0.00
           P         16.00     16.00    0.00
           S         24.00     24.00    0.00


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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  20 ALERT type 2 Indicator that the structure model may be wrong or deficient
   8 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion

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