Crystal structure, infrared and Raman spectra of tripotassium trisaccha-rinate dihydrate, K3(C7H 4NO3S)3·2H2O

Gligor Jovanovski, Branko Kaitner, Orhideja Grupce, Pance Naumov

Research output: Contribution to journalArticle

Abstract

The crystal structure of tripotassium trisaccharinate dihydrate, K3(C7H4NO3S)3 ·2H2O, is triclinic, space group P 1̄, Z = 2. It consists of three crystallographically independent potassium and saccharinato ions as well as two structurally different water molecules. Potassium coordination polyhedra are irregular, with K1 and K3 six-coordinated and the third one K2 seven-coordinated. The K-O distances range from 2.652(9) to 3.100(2) Å(mean: 2.790 Å) whereas the K-N distance is 3.025(3) Å. The water molecules W2 is disordered over three positions with occupancies of approximately 0.6, 0.2 and 0.2. The hydrogen atom (H1W1) of the ordered water molecule (O1W) is hydrogen bonded to the sulfonyl oxygen atom (O11) (R(O...O) = 2.976(3) Å), whereas the other hydrogen atom (H2W1) is bifurcated to the carbonyl oxygen atom (O13) (R(O...O) = 2.851(3) Å) and the disordered water molecules (O23W) (R(O...O) = 3.067(12) Å). The carbonyl oxygens (O13, O23 and O33) and one of the disordered water molecules (O22W) are involved in C-H...O hydrogen bonds (R(C-H...O) = 3.027(4) - 3.304(9) Å). Structural characteristics of the studied compound are compared with the analogous trisodium trisaccharinate dihydrate and dipotassium sodium trisaccharinate monohydrate. Infrared and Raman spectra of the title compound have been analyzed in relation to the structure, and compared with the spectra of trisodium trisaccharinate dihydrate.

Original languageEnglish (US)
Pages (from-to)254-275
Number of pages22
JournalCentral European Journal of Chemistry
Volume2
Issue number1
DOIs
StatePublished - Jan 1 2004

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Raman scattering
Crystal structure
Infrared radiation
Molecules
Water
Hydrogen
Atoms
Oxygen
Potassium
Hydrogen bonds
Sodium
Ions

Keywords

  • Crystal structure
  • Potassium saccharinate dihydrate
  • Structure-spectral correlations
  • Vibrational (infrared and Raman) spectra

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

Cite this

Crystal structure, infrared and Raman spectra of tripotassium trisaccha-rinate dihydrate, K3(C7H 4NO3S)3·2H2O. / Jovanovski, Gligor; Kaitner, Branko; Grupce, Orhideja; Naumov, Pance.

In: Central European Journal of Chemistry, Vol. 2, No. 1, 01.01.2004, p. 254-275.

Research output: Contribution to journalArticle

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abstract = "The crystal structure of tripotassium trisaccharinate dihydrate, K3(C7H4NO3S)3 ·2H2O, is triclinic, space group P 1̄, Z = 2. It consists of three crystallographically independent potassium and saccharinato ions as well as two structurally different water molecules. Potassium coordination polyhedra are irregular, with K1 and K3 six-coordinated and the third one K2 seven-coordinated. The K-O distances range from 2.652(9) to 3.100(2) {\AA}(mean: 2.790 {\AA}) whereas the K-N distance is 3.025(3) {\AA}. The water molecules W2 is disordered over three positions with occupancies of approximately 0.6, 0.2 and 0.2. The hydrogen atom (H1W1) of the ordered water molecule (O1W) is hydrogen bonded to the sulfonyl oxygen atom (O11) (R(O...O) = 2.976(3) {\AA}), whereas the other hydrogen atom (H2W1) is bifurcated to the carbonyl oxygen atom (O13) (R(O...O) = 2.851(3) {\AA}) and the disordered water molecules (O23W) (R(O...O) = 3.067(12) {\AA}). The carbonyl oxygens (O13, O23 and O33) and one of the disordered water molecules (O22W) are involved in C-H...O hydrogen bonds (R(C-H...O) = 3.027(4) - 3.304(9) {\AA}). Structural characteristics of the studied compound are compared with the analogous trisodium trisaccharinate dihydrate and dipotassium sodium trisaccharinate monohydrate. Infrared and Raman spectra of the title compound have been analyzed in relation to the structure, and compared with the spectra of trisodium trisaccharinate dihydrate.",
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N2 - The crystal structure of tripotassium trisaccharinate dihydrate, K3(C7H4NO3S)3 ·2H2O, is triclinic, space group P 1̄, Z = 2. It consists of three crystallographically independent potassium and saccharinato ions as well as two structurally different water molecules. Potassium coordination polyhedra are irregular, with K1 and K3 six-coordinated and the third one K2 seven-coordinated. The K-O distances range from 2.652(9) to 3.100(2) Å(mean: 2.790 Å) whereas the K-N distance is 3.025(3) Å. The water molecules W2 is disordered over three positions with occupancies of approximately 0.6, 0.2 and 0.2. The hydrogen atom (H1W1) of the ordered water molecule (O1W) is hydrogen bonded to the sulfonyl oxygen atom (O11) (R(O...O) = 2.976(3) Å), whereas the other hydrogen atom (H2W1) is bifurcated to the carbonyl oxygen atom (O13) (R(O...O) = 2.851(3) Å) and the disordered water molecules (O23W) (R(O...O) = 3.067(12) Å). The carbonyl oxygens (O13, O23 and O33) and one of the disordered water molecules (O22W) are involved in C-H...O hydrogen bonds (R(C-H...O) = 3.027(4) - 3.304(9) Å). Structural characteristics of the studied compound are compared with the analogous trisodium trisaccharinate dihydrate and dipotassium sodium trisaccharinate monohydrate. Infrared and Raman spectra of the title compound have been analyzed in relation to the structure, and compared with the spectra of trisodium trisaccharinate dihydrate.

AB - The crystal structure of tripotassium trisaccharinate dihydrate, K3(C7H4NO3S)3 ·2H2O, is triclinic, space group P 1̄, Z = 2. It consists of three crystallographically independent potassium and saccharinato ions as well as two structurally different water molecules. Potassium coordination polyhedra are irregular, with K1 and K3 six-coordinated and the third one K2 seven-coordinated. The K-O distances range from 2.652(9) to 3.100(2) Å(mean: 2.790 Å) whereas the K-N distance is 3.025(3) Å. The water molecules W2 is disordered over three positions with occupancies of approximately 0.6, 0.2 and 0.2. The hydrogen atom (H1W1) of the ordered water molecule (O1W) is hydrogen bonded to the sulfonyl oxygen atom (O11) (R(O...O) = 2.976(3) Å), whereas the other hydrogen atom (H2W1) is bifurcated to the carbonyl oxygen atom (O13) (R(O...O) = 2.851(3) Å) and the disordered water molecules (O23W) (R(O...O) = 3.067(12) Å). The carbonyl oxygens (O13, O23 and O33) and one of the disordered water molecules (O22W) are involved in C-H...O hydrogen bonds (R(C-H...O) = 3.027(4) - 3.304(9) Å). Structural characteristics of the studied compound are compared with the analogous trisodium trisaccharinate dihydrate and dipotassium sodium trisaccharinate monohydrate. Infrared and Raman spectra of the title compound have been analyzed in relation to the structure, and compared with the spectra of trisodium trisaccharinate dihydrate.

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