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Whewellite, CaC2O4⋅H2O: structural study by a combined NMR, crystallography and modelling approach

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Whewellite, CaC2O4⋅H2O : structural study by a combined NMR, crystallography and modelling approach. / Colas, Hélène; Bonhomme-coury, Laure; Diogo, Cristina Coelho; Tielens, Frederik; Babonneau, Florence; Gervais, Christel; Bazin, Dominique; Laurencin, Danielle; Smith, Mark E.; Hanna, John V.; Daudon, Michel; Bonhomme, Christian.

In: CrystEngComm, Vol. 15, No. 43, 21.11.2013, p. 8840-8847.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Colas, H, Bonhomme-coury, L, Diogo, CC, Tielens, F, Babonneau, F, Gervais, C, Bazin, D, Laurencin, D, Smith, ME, Hanna, JV, Daudon, M & Bonhomme, C 2013, 'Whewellite, CaC2O4⋅H2O: structural study by a combined NMR, crystallography and modelling approach', CrystEngComm, vol. 15, no. 43, pp. 8840-8847. https://doi.org/10.1039/c3ce41201f

APA

Colas, H., Bonhomme-coury, L., Diogo, C. C., Tielens, F., Babonneau, F., Gervais, C., Bazin, D., Laurencin, D., Smith, M. E., Hanna, J. V., Daudon, M., & Bonhomme, C. (2013). Whewellite, CaC2O4⋅H2O: structural study by a combined NMR, crystallography and modelling approach. CrystEngComm, 15(43), 8840-8847. https://doi.org/10.1039/c3ce41201f

Vancouver

Colas H, Bonhomme-coury L, Diogo CC, Tielens F, Babonneau F, Gervais C et al. Whewellite, CaC2O4⋅H2O: structural study by a combined NMR, crystallography and modelling approach. CrystEngComm. 2013 Nov 21;15(43):8840-8847. https://doi.org/10.1039/c3ce41201f

Author

Colas, Hélène ; Bonhomme-coury, Laure ; Diogo, Cristina Coelho ; Tielens, Frederik ; Babonneau, Florence ; Gervais, Christel ; Bazin, Dominique ; Laurencin, Danielle ; Smith, Mark E. ; Hanna, John V. ; Daudon, Michel ; Bonhomme, Christian. / Whewellite, CaC2O4⋅H2O : structural study by a combined NMR, crystallography and modelling approach. In: CrystEngComm. 2013 ; Vol. 15, No. 43. pp. 8840-8847.

Bibtex

@article{f16093befd9a4d488c7c74e705767d62,
title = "Whewellite, CaC2O4⋅H2O: structural study by a combined NMR, crystallography and modelling approach",
abstract = "Multinuclear solid state NMR (including 43Ca NMR), in combination with DFT calculations, is applied to the study of the crystal structure of whewellite, CaC2O4⋅H2O. This particular hydrated calcium oxalate is of paramount importance as it corresponds to a major phase present in urinary stones. 43Ca MAS NMR experiments and GIPAW calculations were performed in order to further refine neutron diffraction data. The sensitivity of 43Ca NMR as a structural probe is demonstrated. This is the first step for the full description of calcium oxalates at the DFT level and the characterization of interfaces between these biomineral phases and organic phases.",
author = "H{\'e}l{\`e}ne Colas and Laure Bonhomme-coury and Diogo, {Cristina Coelho} and Frederik Tielens and Florence Babonneau and Christel Gervais and Dominique Bazin and Danielle Laurencin and Smith, {Mark E.} and Hanna, {John V.} and Michel Daudon and Christian Bonhomme",
year = "2013",
month = nov,
day = "21",
doi = "10.1039/c3ce41201f",
language = "English",
volume = "15",
pages = "8840--8847",
journal = "CrystEngComm",
issn = "1466-8033",
publisher = "Royal Society of Chemistry",
number = "43",

}

RIS

TY - JOUR

T1 - Whewellite, CaC2O4⋅H2O

T2 - structural study by a combined NMR, crystallography and modelling approach

AU - Colas, Hélène

AU - Bonhomme-coury, Laure

AU - Diogo, Cristina Coelho

AU - Tielens, Frederik

AU - Babonneau, Florence

AU - Gervais, Christel

AU - Bazin, Dominique

AU - Laurencin, Danielle

AU - Smith, Mark E.

AU - Hanna, John V.

AU - Daudon, Michel

AU - Bonhomme, Christian

PY - 2013/11/21

Y1 - 2013/11/21

N2 - Multinuclear solid state NMR (including 43Ca NMR), in combination with DFT calculations, is applied to the study of the crystal structure of whewellite, CaC2O4⋅H2O. This particular hydrated calcium oxalate is of paramount importance as it corresponds to a major phase present in urinary stones. 43Ca MAS NMR experiments and GIPAW calculations were performed in order to further refine neutron diffraction data. The sensitivity of 43Ca NMR as a structural probe is demonstrated. This is the first step for the full description of calcium oxalates at the DFT level and the characterization of interfaces between these biomineral phases and organic phases.

AB - Multinuclear solid state NMR (including 43Ca NMR), in combination with DFT calculations, is applied to the study of the crystal structure of whewellite, CaC2O4⋅H2O. This particular hydrated calcium oxalate is of paramount importance as it corresponds to a major phase present in urinary stones. 43Ca MAS NMR experiments and GIPAW calculations were performed in order to further refine neutron diffraction data. The sensitivity of 43Ca NMR as a structural probe is demonstrated. This is the first step for the full description of calcium oxalates at the DFT level and the characterization of interfaces between these biomineral phases and organic phases.

U2 - 10.1039/c3ce41201f

DO - 10.1039/c3ce41201f

M3 - Journal article

VL - 15

SP - 8840

EP - 8847

JO - CrystEngComm

JF - CrystEngComm

SN - 1466-8033

IS - 43

ER -