Soft scorpionate coordination at alkali metals

Rajeev Rajesekharan-Nair, Samuel T Lutta, Alan R Kennedy, John Reglinski, Mark D Spicer

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Reported here are the single-crystal X-ray structure analyses of bis-μ-methanol-κ(4)O:O-bis{[hydrotris(3-phenyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato-κ(3)H,S,S'](methanol-κO)sodium(I)}, [Na2(C27H22BN6S3)2(CH4O)4] (NaTm(Ph)), bis-μ-methanol-κ(4)O:O-bis{[hydrotris(3-isopropyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato-κ(3)H,S,S'](methanol-κO)sodium(I)}-diethyl ether-methanol (1/0.3333/0.0833), [Na2(C18H28BN6S3)2(CH4O)4]·0.3333C4H10O·0.0833CH3OH (NaTm(iPr)), and a novel anhydrous form of sodium hydrotris(methylthioimidazolyl)borate, poly[[μ-hydrotris(3-methyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato]sodium(I)], [Na(C12H16BN6S3)] ([NaTm(Me)]n). NaTm(iPr) and NaTm(Ph) have similar dimeric molecular structures with κ(3)H,S,S'-bonding, but they differ in that NaTm(Ph) is crystallographically centrosymmetric (Z' = 0.5) while NaTm(iPr) contains one crystallographically centrosymmetric dimer and one dimer positioned on a general position (Z' = 1.5). [NaTm(Me)]n is a one-dimensional coordination polymer that extends along the a direction and which contains a hitherto unseen side-on η(2)-C=S-to-Na bond type. An overview of the structural preferences of alkali metal soft scorpionate complexes is presented. This analysis suggests that these thione-based ligands will continue to be a rich source of interesting alkali metal motifs worthy of isolation and characterization.

LanguageEnglish
Pages421-427
Number of pages7
JournalActa Crystallographica Section C: Structural Chemistry
Volume70
Issue number5
DOIs
Publication statusPublished - May 2014

Fingerprint

Alkali Metals
Alkali metals
alkali metals
Methanol
methyl alcohol
Sodium
imidazoles
sodium
Dimers
dimers
Thiones
Borates
diethyl ether
borates
coordination polymers
Ether
Molecular structure
Ethers
isolation
Polymers

Keywords

  • alkali metal
  • crystal X-ray structure
  • soft scorpionates
  • DFT analysis
  • crystal structure

Cite this

Rajesekharan-Nair, Rajeev ; Lutta, Samuel T ; Kennedy, Alan R ; Reglinski, John ; Spicer, Mark D. / Soft scorpionate coordination at alkali metals. In: Acta Crystallographica Section C: Structural Chemistry. 2014 ; Vol. 70, No. 5. pp. 421-427.
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Soft scorpionate coordination at alkali metals. / Rajesekharan-Nair, Rajeev; Lutta, Samuel T; Kennedy, Alan R; Reglinski, John; Spicer, Mark D.

In: Acta Crystallographica Section C: Structural Chemistry, Vol. 70, No. 5, 05.2014, p. 421-427.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Soft scorpionate coordination at alkali metals

AU - Rajesekharan-Nair, Rajeev

AU - Lutta, Samuel T

AU - Kennedy, Alan R

AU - Reglinski, John

AU - Spicer, Mark D

PY - 2014/5

Y1 - 2014/5

N2 - Reported here are the single-crystal X-ray structure analyses of bis-μ-methanol-κ(4)O:O-bis{[hydrotris(3-phenyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato-κ(3)H,S,S'](methanol-κO)sodium(I)}, [Na2(C27H22BN6S3)2(CH4O)4] (NaTm(Ph)), bis-μ-methanol-κ(4)O:O-bis{[hydrotris(3-isopropyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato-κ(3)H,S,S'](methanol-κO)sodium(I)}-diethyl ether-methanol (1/0.3333/0.0833), [Na2(C18H28BN6S3)2(CH4O)4]·0.3333C4H10O·0.0833CH3OH (NaTm(iPr)), and a novel anhydrous form of sodium hydrotris(methylthioimidazolyl)borate, poly[[μ-hydrotris(3-methyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato]sodium(I)], [Na(C12H16BN6S3)] ([NaTm(Me)]n). NaTm(iPr) and NaTm(Ph) have similar dimeric molecular structures with κ(3)H,S,S'-bonding, but they differ in that NaTm(Ph) is crystallographically centrosymmetric (Z' = 0.5) while NaTm(iPr) contains one crystallographically centrosymmetric dimer and one dimer positioned on a general position (Z' = 1.5). [NaTm(Me)]n is a one-dimensional coordination polymer that extends along the a direction and which contains a hitherto unseen side-on η(2)-C=S-to-Na bond type. An overview of the structural preferences of alkali metal soft scorpionate complexes is presented. This analysis suggests that these thione-based ligands will continue to be a rich source of interesting alkali metal motifs worthy of isolation and characterization.

AB - Reported here are the single-crystal X-ray structure analyses of bis-μ-methanol-κ(4)O:O-bis{[hydrotris(3-phenyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato-κ(3)H,S,S'](methanol-κO)sodium(I)}, [Na2(C27H22BN6S3)2(CH4O)4] (NaTm(Ph)), bis-μ-methanol-κ(4)O:O-bis{[hydrotris(3-isopropyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato-κ(3)H,S,S'](methanol-κO)sodium(I)}-diethyl ether-methanol (1/0.3333/0.0833), [Na2(C18H28BN6S3)2(CH4O)4]·0.3333C4H10O·0.0833CH3OH (NaTm(iPr)), and a novel anhydrous form of sodium hydrotris(methylthioimidazolyl)borate, poly[[μ-hydrotris(3-methyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato]sodium(I)], [Na(C12H16BN6S3)] ([NaTm(Me)]n). NaTm(iPr) and NaTm(Ph) have similar dimeric molecular structures with κ(3)H,S,S'-bonding, but they differ in that NaTm(Ph) is crystallographically centrosymmetric (Z' = 0.5) while NaTm(iPr) contains one crystallographically centrosymmetric dimer and one dimer positioned on a general position (Z' = 1.5). [NaTm(Me)]n is a one-dimensional coordination polymer that extends along the a direction and which contains a hitherto unseen side-on η(2)-C=S-to-Na bond type. An overview of the structural preferences of alkali metal soft scorpionate complexes is presented. This analysis suggests that these thione-based ligands will continue to be a rich source of interesting alkali metal motifs worthy of isolation and characterization.

KW - alkali metal

KW - crystal X-ray structure

KW - soft scorpionates

KW - DFT analysis

KW - crystal structure

U2 - 10.1107/S2053229614005737

DO - 10.1107/S2053229614005737

M3 - Article

VL - 70

SP - 421

EP - 427

JO - Acta Crystallographica Section C: Structural Chemistry

T2 - Acta Crystallographica Section C: Structural Chemistry

JF - Acta Crystallographica Section C: Structural Chemistry

SN - 2053-2296

IS - 5

ER -