(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2001). E57, m151-m153 [ doi:10.1107/S1600536801004068 ]

Diaquabis(hexamethylenetetramine-N)bis(isothiocyanato)manganese(II) tetraaquabis(isothiocyanato)manganese(II) dihydrate

Q. Liu, B.-L. Li, X.-Q. Sun, Z. Xu and K.-B. Yu

Key indicators

Single-crystal X-ray study
T = 288 K
Mean (N-C) = 0.002 Å
R factor = 0.024
wR factor = 0.062
Data-to-parameter ratio = 14.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



PLAT_731  Alert B Bond    Calc     0.82(3), Rep    0.819(5) ....       6.00 s.u-Ratio
                     O4   -H4OA    1.555   1.555

Author response: Hydrogen atoms sites solution of water was used the method of difference Fourier map. O-H distance was restraint with "DFix.82" instruction during the refinement.

PLAT_735  Alert B D-H     Calc     0.82(3), Rep    0.819(5) ....       6.00 s.u-Ratio
                     O4   -H4OA    1.555   1.555

Author response: Hydrogen atoms sites solution of water was used the method of difference Fourier map. O-H distance was restraint with "DFix.82" instruction during the refinement.

PLAT_736  Alert B H...A   Calc     2.00(3), Rep    2.001(6) ....       5.00 s.u-Ratio
                     H4OA -N4      1.555   1.555

Author response: Hydrogen atoms sites solution of water was used the method of difference Fourier map. O-H distance was restraint with "DFix.82" instruction during the refinement.


 Alert Level C:



PLAT_420  Alert C D-H Without Acceptor       O1     -   H1OB              ?

PLAT_731  Alert C Bond    Calc   0.818(17), Rep    0.818(5) ....       3.40 s.u-Ratio
                     O1   -H1OA    1.555   1.555

PLAT_731  Alert C Bond    Calc     0.82(2), Rep    0.818(5) ....       4.00 s.u-Ratio
                     O1   -H1OB    1.555   1.555

PLAT_731  Alert C Bond    Calc   0.823(18), Rep    0.823(5) ....       3.60 s.u-Ratio
                     O2   -H2OA    1.555   1.555

PLAT_731  Alert C Bond    Calc     0.82(2), Rep    0.822(5) ....       4.00 s.u-Ratio
                     O2   -H2OB    1.555   1.555

PLAT_731  Alert C Bond    Calc   0.815(14), Rep    0.815(5) ....       2.80 s.u-Ratio
                     O3   -H3OA    1.555   1.555

PLAT_731  Alert C Bond    Calc   0.817(12), Rep    0.816(5) ....       2.40 s.u-Ratio
                     O3   -H3OB    1.555   1.555

PLAT_731  Alert C Bond    Calc   0.819(18), Rep    0.818(5) ....       3.60 s.u-Ratio
                     O4   -H4OB    1.555   1.555

PLAT_735  Alert C D-H     Calc   0.819(18), Rep    0.818(5) ....       3.60 s.u-Ratio
                     O4   -H4OB    1.555   1.555

PLAT_735  Alert C D-H     Calc     0.82(2), Rep    0.822(5) ....       4.00 s.u-Ratio
                     O2   -H2OB    1.555   1.555

PLAT_735  Alert C D-H     Calc   0.823(18), Rep    0.823(5) ....       3.60 s.u-Ratio
                     O2   -H2OA    1.555   1.555

PLAT_735  Alert C D-H     Calc   0.817(12), Rep    0.816(5) ....       2.40 s.u-Ratio
                     O3   -H3OB    1.555   1.555

PLAT_735  Alert C D-H     Calc   0.815(14), Rep    0.815(5) ....       2.80 s.u-Ratio
                     O3   -H3OA    1.555   1.555

PLAT_735  Alert C D-H     Calc   0.818(17), Rep    0.818(5) ....       3.40 s.u-Ratio
                     O1   -H1OA    1.555   1.555

PLAT_736  Alert C H...A   Calc   1.991(18), Rep    1.992(7) ....       2.57 s.u-Ratio
                     H2OA -N3      1.555   1.555

PLAT_736  Alert C H...A   Calc   1.925(16), Rep    1.925(6) ....       2.67 s.u-Ratio
                     H1OA -O4      1.555   2.666

General Notes



FORMU_01  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:   C16 H40 Mn2 N12 O8 S4        
          Atom count from _chemical_formula_moiety:C16 H40 Mn1 N12 O8 S4        


 0 Alert Level A = Potentially serious problem

 3 Alert Level B = Potential problem

 16 Alert Level C = Please check