Pretraga

Pretražite po imenu i prezimenu autora, mentora, urednika, prevoditelja

Napredna pretraga

Pregled bibliografske jedinice broj: 469593

Third structure determination by powder diffractometry round robin (SDPDRR-3)

Le Bail, Armel; Cranswick, Lachlan M. D.; Adil, K.; Altomare, A.; Avdeev, M.; Cerny, Radovan; Giacovazzo, C.; Cuocci, C.; Halasz, Ivan; Lapidus, S. H. et al.
Third structure determination by powder diffractometry round robin (SDPDRR-3) // Powder Diffraction, 24 (2009), 3; 254-262 doi:10.1154/1.3200881 (međunarodna recenzija, članak, znanstveni)

CROSBI ID: 469593 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Third structure determination by powder diffractometry round robin (SDPDRR-3)

Autori
Le Bail, Armel ; Cranswick, Lachlan M. D. ; Adil, K. ; Altomare, A. ; Avdeev, M. ; Cerny, Radovan ; Giacovazzo, C. ; Cuocci, C. ; Halasz, Ivan ; Lapidus, S. H. ; Louwen, J. N. ; Moliterni, A. ; Palatinus, L. ; Rizzi, R . ; Schilder, E. C. ; Stephens, P. W. ; Stone, K. H. ; van Mechelen J. ;

Izvornik
Powder Diffraction (0885-7156) 24 (2009), 3; 254-262

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
powder diffraction; crystal structure determination; round robin; blind test

Sažetak
The results from a third structure determination by powder diffractometry (SDPD) round robin are discussed. From the 175 potential participants having downloaded the powder data, nine sent a total of 12 solutions (8 and 4 for samples 1 and 2, respectively, a tetrahydrated calcium tartrate and a lanthanum tungstate). Participants used seven different computer programs for structure solution (ESPOIR, EXPO, FOX, PSSP, SHELXS, SUPERFLIP, and TOPAS), applying Patterson, direct methods, direct space methods, and charge flipping approach. It is concluded that solving a structure from powder data remains a challenge, at least one order of magnitude more difficult than solving a problem with similar complexity from single-crystal data. Nevertheless, a few more steps in the direction of increasing the SDPD rate of success were accomplished since the two previous round robins: this time, not only the computer program developers were successful but also some users. No result was obtained from crystal structure prediction experts.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA

Ustanove:
Prirodoslovno-matematički fakultet, Zagreb

Profili:

Avatar Url Ivan Halasz (autor)

Poveznice na cjeloviti tekst rada:

Pristup cjelovitom tekstu rada doi scitation.aip.org

Citiraj ovu publikaciju:

Le Bail, Armel; Cranswick, Lachlan M. D.; Adil, K.; Altomare, A.; Avdeev, M.; Cerny, Radovan; Giacovazzo, C.; Cuocci, C.; Halasz, Ivan; Lapidus, S. H. et al.
Third structure determination by powder diffractometry round robin (SDPDRR-3) // Powder Diffraction, 24 (2009), 3; 254-262 doi:10.1154/1.3200881 (međunarodna recenzija, članak, znanstveni)
Le Bail, A., Cranswick, L., Adil, K., Altomare, A., Avdeev, M., Cerny, R., Giacovazzo, C., Cuocci, C., Halasz, I. & Lapidus, S. (2009) Third structure determination by powder diffractometry round robin (SDPDRR-3). Powder Diffraction, 24 (3), 254-262 doi:10.1154/1.3200881.
@article{article, author = {Le Bail, Armel and Cranswick, Lachlan M. D. and Adil, K. and Altomare, A. and Avdeev, M. and Cerny, Radovan and Giacovazzo, C. and Cuocci, C. and Halasz, Ivan and Lapidus, S. H. and Louwen, J. N. and Moliterni, A. and Palatinus, L. and Rizzi, R . and Schilder, E. C. and Stephens, P. W. and Stone, K. H.}, year = {2009}, pages = {254-262}, DOI = {10.1154/1.3200881}, keywords = {powder diffraction, crystal structure determination, round robin, blind test}, journal = {Powder Diffraction}, doi = {10.1154/1.3200881}, volume = {24}, number = {3}, issn = {0885-7156}, title = {Third structure determination by powder diffractometry round robin (SDPDRR-3)}, keyword = {powder diffraction, crystal structure determination, round robin, blind test} }
@article{article, author = {Le Bail, Armel and Cranswick, Lachlan M. D. and Adil, K. and Altomare, A. and Avdeev, M. and Cerny, Radovan and Giacovazzo, C. and Cuocci, C. and Halasz, Ivan and Lapidus, S. H. and Louwen, J. N. and Moliterni, A. and Palatinus, L. and Rizzi, R . and Schilder, E. C. and Stephens, P. W. and Stone, K. H.}, year = {2009}, pages = {254-262}, DOI = {10.1154/1.3200881}, keywords = {powder diffraction, crystal structure determination, round robin, blind test}, journal = {Powder Diffraction}, doi = {10.1154/1.3200881}, volume = {24}, number = {3}, issn = {0885-7156}, title = {Third structure determination by powder diffractometry round robin (SDPDRR-3)}, keyword = {powder diffraction, crystal structure determination, round robin, blind test} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus

Citati:

    Altmetrijski pokazatelji:


    Podijeli:





    Contrast
    Increase Font
    Decrease Font
    Dyslexic Font
    CROSBI koristi kolačiće (cookies) kako bi poboljšao funkcionalnost stranice.