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Structure refinement of BaCl2 · D2O and SrCl2 · D2O by neutron powder diffraction

Published/Copyright: July 28, 2010
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Zeitschrift für Kristallographie - Crystalline Materials
From the journal Zeitschrift für Kristallographie - Crystalline Materials Volume 208 Issue 1

Abstract

Neutron powder diffraction intensities have been measured for BaCl2 · D2O at 295 and 1.5 K and SrCl2 · D2O at 295 K (Pnma, Z = 4, Rwp = 10.5%, 9.8%, and 10.2%, respectively). The structure data confirm the results of single crystal X-ray structure determination with respect to the heavy atoms. Additionally, previous spectroscopic findings can now be related to structural features. The previous interpretation of the two hydrogen bonds present in BaCl2 · D2O must be changed. Apart from the stronger hydrogen bond of the barium compound, which is nearly single in nature, all H-bonds of the isostructural MCl2 · H2O (M = Ba, Sr; X = Cl, Br, I) are bifurcated. Bifurcated H-bonds have been found to be stronger than expected from the individual H…Cl− distances because of the combined action of the two hydrogen bond acceptors.

Published Online: 2010-7-28
Published in Print: 1993-1-1

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Articles in the same Issue

  1. The modular analysis of Ca2SiO4-Ca(OH)2-Ca4Si3O10 structures
  2. Neue ternäre Phasen in den Systemen Seltene Erden-Lithium-Zinn
  3. Structure refinement of BaCl2 · D2O and SrCl2 · D2O by neutron powder diffraction
  4. Structure of bis(salicylato)-di(nicotinamide)copper(II)
  5. Synthesis and structure of Ba2LaAg5S6 and Ba2YAg5S6
  6. Crystal structure of mesogenic material – 2-(4′-cyano phenyl)-5-n-heptyl-l,3 dioxane
  7. Crystal structure of mesogenic material – 4′-n-pentyl cyclohexyl-(4-n-pentyl cyclohexane)-1-carboxylate
  8. The crystal structure of a mineral related to paulkerrite
  9. Coverage dependent adsorption sites in the K/Cu(100) system: A crystal truncation rod analysis
  10. Crystal structure of thulium oxide sulfide (2/2/1), Tm2O2S
  11. Crystal structure of thulium sulfide (5/7), Tm5S7
  12. Crystal structure of 3′-mercapto-7,7,7′,7′-tetramethyl-2,2′[bi]bicyclo[2.2.1]heptylidene-3-thione, C20H29S2
  13. Crystal structure of 3-bromo-2,6-dimethoxy-N,N-dimethylthiobenzamide, (C6H2)Br(OCH3)2CSN(CH3)2
  14. Crystal structure of “C2-symmetric” head-to-tail photodimer of 9-(2-hydroxy-2-propyl)anthracene, C34H32O2
  15. Crystal structure of centrosymmetric head-to-tail photodimer of 9-(2-hydroxy-2-propyl)anthracene, C34H32O2
  16. Crystal structure of pentacarbonyl-pyridine-tungsten (0), W(CO)5(NC5H5)
  17. Crystal structure of pentacarbonyl-4-methyl-pyridine-tungsten(0), W(CO)5(NC5H4)CH3
  18. Crystal structure of 4-(4-hydroxy-1-butoxy)-4′-hydroxybiphenyl (H4HBP), C16H18O3
  19. Crystal structure of 4-(6-hydroxy-1-hexoxy)-4′-hydroxybiphenyl (H6HBP), C18H22O3
  20. Crystal structure of 4,5-dichloro-5-ethyl-6-methyl-2-methoxy-2-oxo-5,6-dihydro-2H-oxaphosphorine, C8H13Cl2O3P
  21. Crystal structure of (tetrahydrothiophene)-trichlorogold(III), C4H8AuCl3S
  22. Crystal structure of p-fluorobenzene-sulphonamide, C6H6FNO2S
  23. Crystal structure of (diphenylsulphide)-trichlorogold(III), C12H10AuCl3S
  24. Crystal structure of 2-methyl-5-phenyltriazolo-[4,5-d]-triazole, C9H8N6
  25. Crystal structure of 4-acetyl[2.2]paracyclophane, C18H18O
  26. Crystal structure of 1-amino-4-(4-methoxy-phenoxy)-anthraquinone-(9,10), C21H15NO4
  27. Crystal structure of N-[2,2-bis(diphenylphosphino)ethyl]-N′,N′-dimethyl-1,3-propanediamine-P,P′-tetracarbonylchromium, (CO)4Cr(P(C6H5)2)2(C2H3)(NHC3H6N(CH3)2)
  28. Crystal structure of bis-(4,4′,5,5′-tetramethyl-thieno)[3,2-c;2′,3′-e]-1,2-dithiin, C12H12S4
  29. Crystal structure of bis-thieno[3,2-c;2′,3′-e]-1,2-dithiin, C8H4S4
  30. Crystal structure of 2,3,4,5,10,11,12,13-octamethyl-1,6,7,8,9,14,15,16-octathia-tetracyclopenta [a,c,g,i] cyclododecene, C24H24S8
  31. Crystal structure of (5R,1S′)-5-[1-N,N-dibenzyl-amino)ethyl]-2(3H)-4,5-dihydrofuranone, CH(CH2)2COOCHCH3NCH2(C6H5)CH2(C6H5)
  32. Crystal structure of (2S,1′S)-2-[1-(N,N-dibenzyl-amino)ethyl]-3(2H)-4,5-dihydrofuranone, OCH2CH2COCHCH(CH3)NCH2(C6H5)CH2(C6H5)
  33. Crystal structure of exo-6-methoxy-l-(4-pyridyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene, CH3O(C10H9)CH(C5H4N)
  34. Crystal structure of 1-(2,4-dinitrophenyl)-3-methyl-1H-cycloheptapyrazol-6-one, C15H10N4O5
https://doi.org/10.1524/zkri.1993.208.Part-1.19

Articles in the same Issue

  1. The modular analysis of Ca2SiO4-Ca(OH)2-Ca4Si3O10 structures
  2. Neue ternäre Phasen in den Systemen Seltene Erden-Lithium-Zinn
  3. Structure refinement of BaCl2 · D2O and SrCl2 · D2O by neutron powder diffraction
  4. Structure of bis(salicylato)-di(nicotinamide)copper(II)
  5. Synthesis and structure of Ba2LaAg5S6 and Ba2YAg5S6
  6. Crystal structure of mesogenic material – 2-(4′-cyano phenyl)-5-n-heptyl-l,3 dioxane
  7. Crystal structure of mesogenic material – 4′-n-pentyl cyclohexyl-(4-n-pentyl cyclohexane)-1-carboxylate
  8. The crystal structure of a mineral related to paulkerrite
  9. Coverage dependent adsorption sites in the K/Cu(100) system: A crystal truncation rod analysis
  10. Crystal structure of thulium oxide sulfide (2/2/1), Tm2O2S
  11. Crystal structure of thulium sulfide (5/7), Tm5S7
  12. Crystal structure of 3′-mercapto-7,7,7′,7′-tetramethyl-2,2′[bi]bicyclo[2.2.1]heptylidene-3-thione, C20H29S2
  13. Crystal structure of 3-bromo-2,6-dimethoxy-N,N-dimethylthiobenzamide, (C6H2)Br(OCH3)2CSN(CH3)2
  14. Crystal structure of “C2-symmetric” head-to-tail photodimer of 9-(2-hydroxy-2-propyl)anthracene, C34H32O2
  15. Crystal structure of centrosymmetric head-to-tail photodimer of 9-(2-hydroxy-2-propyl)anthracene, C34H32O2
  16. Crystal structure of pentacarbonyl-pyridine-tungsten (0), W(CO)5(NC5H5)
  17. Crystal structure of pentacarbonyl-4-methyl-pyridine-tungsten(0), W(CO)5(NC5H4)CH3
  18. Crystal structure of 4-(4-hydroxy-1-butoxy)-4′-hydroxybiphenyl (H4HBP), C16H18O3
  19. Crystal structure of 4-(6-hydroxy-1-hexoxy)-4′-hydroxybiphenyl (H6HBP), C18H22O3
  20. Crystal structure of 4,5-dichloro-5-ethyl-6-methyl-2-methoxy-2-oxo-5,6-dihydro-2H-oxaphosphorine, C8H13Cl2O3P
  21. Crystal structure of (tetrahydrothiophene)-trichlorogold(III), C4H8AuCl3S
  22. Crystal structure of p-fluorobenzene-sulphonamide, C6H6FNO2S
  23. Crystal structure of (diphenylsulphide)-trichlorogold(III), C12H10AuCl3S
  24. Crystal structure of 2-methyl-5-phenyltriazolo-[4,5-d]-triazole, C9H8N6
  25. Crystal structure of 4-acetyl[2.2]paracyclophane, C18H18O
  26. Crystal structure of 1-amino-4-(4-methoxy-phenoxy)-anthraquinone-(9,10), C21H15NO4
  27. Crystal structure of N-[2,2-bis(diphenylphosphino)ethyl]-N′,N′-dimethyl-1,3-propanediamine-P,P′-tetracarbonylchromium, (CO)4Cr(P(C6H5)2)2(C2H3)(NHC3H6N(CH3)2)
  28. Crystal structure of bis-(4,4′,5,5′-tetramethyl-thieno)[3,2-c;2′,3′-e]-1,2-dithiin, C12H12S4
  29. Crystal structure of bis-thieno[3,2-c;2′,3′-e]-1,2-dithiin, C8H4S4
  30. Crystal structure of 2,3,4,5,10,11,12,13-octamethyl-1,6,7,8,9,14,15,16-octathia-tetracyclopenta [a,c,g,i] cyclododecene, C24H24S8
  31. Crystal structure of (5R,1S′)-5-[1-N,N-dibenzyl-amino)ethyl]-2(3H)-4,5-dihydrofuranone, CH(CH2)2COOCHCH3NCH2(C6H5)CH2(C6H5)
  32. Crystal structure of (2S,1′S)-2-[1-(N,N-dibenzyl-amino)ethyl]-3(2H)-4,5-dihydrofuranone, OCH2CH2COCHCH(CH3)NCH2(C6H5)CH2(C6H5)
  33. Crystal structure of exo-6-methoxy-l-(4-pyridyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene, CH3O(C10H9)CH(C5H4N)
  34. Crystal structure of 1-(2,4-dinitrophenyl)-3-methyl-1H-cycloheptapyrazol-6-one, C15H10N4O5
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