(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m183-m185 [ doi:10.1107/S1600536803027983 ]

[Tris(2-aminoethyl)amine]manganese(II) heptasulfidotetraantimony(III) hemihydrate

M. Schaefer, D. Kurowski, A. Pfitzner, C. Näther and W. Bensch

Online 17 January 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
H-atom completeness 97%
Disorder in solvent or counterion
R factor = 0.028
wR factor = 0.083
Data-to-parameter ratio = 26.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio 
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H2N3   ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N5     -   H2N5   ...          ?       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         10       

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:C8 H27 Mn1 N6 O0.5 S7 Sb4
            Atom count from the _atom_site data:  C8 H26 Mn1 N6 O0.5 S7 Sb4
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  C8 H27 Mn N6 O0.5 S7 Sb4
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         32.00     32.00    0.00
           H        108.00    104.00    4.00
           Mn         4.00      4.00    0.00
           N         24.00     24.00    0.00
           O          2.00      2.00    0.00
           S         28.00     28.00    0.00
           Sb        16.00     16.00    0.00

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   3 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
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion