[HTML version][PDF version][Article Abstract][CIF][3d view][Structure Factors][Issue contents]  [Open access]

[Contents scheme]

Acta Cryst. (2005). E61, m1316-m1319  [ doi:10.1107/S1600536805018088 ]

1,3-Bis(diphenylphosphino)propane-2[kappa]2P,P'-dicarbonyl-1[kappa]2C-chloro-2[kappa]Cl-{[mu]-2,2',2''-nitrilotriethanethiolato(3-)-1[kappa]4N,S,S',S'':2[kappa]2S,S'}iron(II)nickel(II) acetonitrile solvate

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




Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      23.72 Deg.
Author Response: The crystals were only weakly diffracting and reliable data could only be collected to 23.72 deg. 
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.94
Author Response: The diffractometer data collection strategy is decided by a software algorithm which sets up scan-sets to, as far as possible, fill the required volume of reciprocal space. Sometimes this algorithm misses a cusp of data giving a slightly lower percentage of total calculated data. 

Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5660
PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6].....      23.72 Deg.  
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O1B    -   C34B    ..      11.37 su    
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Fe2B   -   S2B     ..      25.08 su    
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Fe2B   -   C34B    ..      11.00 su    
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for       C32B     


Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.604
           From the CIF: _refine_ls_abs_structure_Flack_su    0.014
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.60       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT213_ALERT_2_C Atom C16     has ADP max/min Ratio .............       3.30 oblate
PLAT213_ALERT_2_C Atom C12B    has ADP max/min Ratio .............       3.30 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.33 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.11 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     -   C34     ..       5.36 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C12    -   C13     ..       5.76 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe     -   S2      ..       7.69 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1B   -   S3B     ..       6.06 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C28B     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C30B     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N1B     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C33B     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C34B     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C37     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C37B     
PLAT321_ALERT_2_C Check Hybridisation of  C36    in Solvent/Ion ..          ?     
PLAT321_ALERT_2_C Check Hybridisation of  C36B   in Solvent/Ion ..          ?     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C35 H38 Cl Fe N Ni O2 P2 S3                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              C2 N                                                              


Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C37 H41 Cl1 Fe1 N2 Ni1 O2 P
            Atom count from _chemical_formula_moiety:
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:C37 H41 Cl1 Fe1 N2 Ni1 O2 P2 S
            Atom count from the _atom_site data:  C37 H38 Cl1 Fe1 N2 Ni1 O2 P2 S
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    8
           From the CIF: _chemical_formula_sum  C37 H41 Cl1 Fe1 N2 Ni1 O2 P2 S3
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        296.00    296.00    0.00
           H        328.00    304.00   24.00
           Cl         8.00      8.00    0.00
           Fe         8.00      8.00    0.00
           N         16.00     16.00    0.00
           Ni         8.00      8.00    0.00
           O         16.00     16.00    0.00
           P         16.00     16.00    0.00
           S         24.00     24.00    0.00
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           23.72
           From the CIF: _reflns_number_total              10246
           Count of symmetry unique reflns         5929
           Completeness (_total/calc)            172.81%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4317
           Fraction of Friedel pairs measured     0.728
           Are heavy atom types Z>Si present        yes


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

   6 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
   6 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion

Copyright © International Union of Crystallography
IUCr Webmaster