Présentation PowerPoint - cristal.org

Présentation PowerPoint - cristal.org

The
third Structure
Structure Determination
Determination by
by Powder
Powder Diffractometry
Diffractometry Round
Round Robin
Robin (SDPDRR-3
(SDPDRR-3
he third
L.M.D.Cranswick
Cranswickand
andA.
A.Le
LeBail
Bail
L.M.D.

CanadianNeutron
NeutronBeam
BeamCentre,
Centre,National
NationalResearch
ResearchCouncil
CouncilCanada,
Canada,Building
Building459,
459,Chalk
ChalkRiver
RiverLaboratories,
Laboratories,Chalk
ChalkRiver
RiverON,
ON,Canada,
Canada,K0J
K0J1J0.
1J0. Email
Email::[email protected]
[email protected]
Canadian
Universitdu
duMaine,
Maine,Laboratoire
Laboratoiredes
desOxydes
Oxydeset
etFluorures,
Fluorures,CNRS
CNRSUMR
UMR6010,
6010,Av.
Av.O.
O.Messiaen,
Messiaen,72085
72085Le
LeMans,
Mans,France.
France. Email
Email::[email protected]
[email protected]
Universit

INTRODUCTION
INTRODUCTION
Theresults
resultsfrom
fromaathird
thirdstructure
structuredetermination
determination
The
bypowder
powderdiffractometry
diffractometry(SDPD)
(SDPD)round-robin
round-robinare
are
by
summarized.From
Fromthe
the175
175 potential
potentialparticipants
participants
summarized.
havingdownloaded
downloadedthe
thepowder
powderdata,
data,99have
have
having
sentaatotal
totalof
of12
12solutions
solutions(8
(8and
and44respectively
respectively
sent
forsamples
samples11and
and2,2,aacalcium
calciumtartrate
tartratetetrahydrated
tetrahydrated
for
andaalanthanum
lanthanumtungstate).
tungstate).They
Theyused
used77different
different
and
computerprograms
programsfor
forstructure
structuresolution
solution(ESPOIR,
(ESPOIR,
computer
EXPO,FOX,
FOX,PSSP,
PSSP,SHELXS,
SHELXS,SUPERFLIP,
SUPERFLIP,TOPAS),
TOPAS),
EXPO,
applyingeither
eitherthe
thePatterson
Pattersonor
ordirect
directmethods,
methods,
applying
directspace
spacemethods,
methods,or
orthe
thecharge
chargeflipping
flipping
direct
approach.
approach.

Sample 1 : CaC4H4O6.4H2O

Conventional X-rays

Sample 2 : La18W10O57

Synchrotron

Neutron

CONCLUSION
CONCLUSION
Solvingaastructure
structurefrom
frompowder
powderdata
dataremains
remainsaahard
hardjob,
job,an
an
Solving
orderof
ofmagnitude
magnitudeharder
harderthan
thansolving
solvingaaproblem
problemwith
withsimilar
similar
order
complexityfrom
fromsingle
singlecrystal
crystaldata.
data.Nevertheless,
Nevertheless,aafew
fewmore
more
complexity
stepsin
inthe
thedirection
direction of
ofroutine
routinewere
wereaccomplished
accomplishedsince
sincethe
the
steps
twoprevious
previousround-robins
round-robins::that
thattime,
time,not
notonly
onlythe
thecomputer
computer
two
programdevelopers
developerswere
weresuccessful,
successful,but
butalso
alsosome
somemore
more
program
standardusers.
users.No
Noresult
resultwas
wasobtained
obtainedfrom
fromcrystal
crystalstructure
structure
standard
predictionexperts.
experts.
prediction

REFERENCES
REFERENCES
Adil,K.,
K.,Le
LeBail,
Bail,A.,
A.,Dujardin,
Dujardin,G.
G.&&Maisonneuve
MaisonneuveV.
V.(2007).
(2007).Polyhedron
Polyhedron26,
26,24932493 Adil,
2497.
2497.
ChambrierM.H.,
M.H.,Le
LeBail
BailA.
A.&& Goutenoire
GoutenoireF.
F.(2008).
(2008).http://www.crystallography.net/
http://www.crystallography.net/
Chambrier
Clegg,W.
W.&&Teat,
Teat,S.J.
S.J.(2000).
(2000). Acta
ActaCryst.
Cryst.C56,
C56,1343-1345.
1343-1345.
Clegg,
LeBail
BailA.
A.(2003).
(2003).COD1000005
COD1000005- -http://www.crystallography.net/
http://www.crystallography.net/
Le
LeBail,
Bail,A.
A.&&Cranswick,
Cranswick,L.M.D.
L.M.D.(2001).
(2001).Commission
Commissionon
onPowder
PowderDiffraction
DiffractionIUCr
IUCr
Le
Newsletter25,
25,7-9.
7-9.
Newsletter
LeBail,
Bail,A.
A.&&Cranswick,
Cranswick,L.M.D.
L.M.D.(2003).
(2003).Commission
Commissionon
onPowder
PowderDiffraction
DiffractionIUCr
IUCr
Le
Newsletter29,
29,31-34.
31-34.
Newsletter
LeBail,
Bail,A.,
A.,Bazin,
Bazin,D.,
D.,Daudon,
Daudon,M.
M.&&Maisonneuve,
Maisonneuve,V.
V.(2008).
(2008).
Le
http://www.crystallography.net/
http://www.crystallography.net/
Zhu,J.H.,
J.H.,Wu,
Wu,H.X.
H.X.&&Le
LeBail,
Bail,A.
A.(1999).
(1999).Solid
SolidState
StateScience,
Science,1,1,55-62.
55-62.
Zhu,

Recently Viewed Presentations

  • NJEGA BOLESNIKA - unizd.hr

    NJEGA BOLESNIKA - unizd.hr

    Orem Pružajući zdravstvenu njegu medicinska sestra: uspostavlja i održava interakciju s pojedincem, obitelji i grupom, sve dok im je pomoć potrebna određuje je li se i kako može pomoći pojedincu, obitelji i grupi udovoljava realnim zahtjevima, željama i potrebama za...
  • EBCOT - Washington University in St. Louis

    EBCOT - Washington University in St. Louis

    Interactive Multimedia Satellite Access Communications Tho Le-Ngoc, McGill University Victor Leung, University of British Columbia Peter Takats and Peter Garland, EMS Technologies Outline Introduction: Broadband Satellite Access(BSA) Objective IP-Based BSA Systems TCP over BSA Systems Conclusion Introduction Collaborative research in...
  • The Thesis Statement - Weebly

    The Thesis Statement - Weebly

    Thesis Statement Key Features Location Readers like to know what an essay will be about near the beginning of the essay rather than at the end. This is why the thesis statement is often found at the end of the...
  • Physics 310/610 - Cosmology Introduction Am I in

    Physics 310/610 - Cosmology Introduction Am I in

    Texts: "Galaxies in the Universe," 2nd edition by Sparks and Gallagher, available online for free from the library. Introduction to Cosmology, 2nd edition, by Ryden
  • TruServe Templates - NOSORH

    TruServe Templates - NOSORH

    More template information. You can edit a template any time there are changes (you have a new community partner) You can run reports in TruServe and get the information for grants, PIMS, 3RNET reporting, etc.
  • Informative assessment -- understanding & guiding learning

    Informative assessment -- understanding & guiding learning

    Informative assessment --understanding & guiding learning. Margaret Forster. This presentation explores informative assessment. Informative assessment addresses the fundamental purpose of assessment - to understand where a student is in their learning in order to decide the best way to facilitate...
  • Слайд 1

    Слайд 1

    1 Л екция 39б План лекции: Адсорбенты и требования к ним. Влияние адсорбционных характеристик на время удерживания и форму пика.
  • Advantage & Trifling Infractions

    Advantage & Trifling Infractions

    A. When a player yells at an AR for a missed offside call. When a player flips off a spectator. When a GK throws the ball at the referee. When a player makes a spitting gesture towards the referee. All...