Comparison of powder patterns recorded at different wavelengths

But which wavelength should one use in the case of Kalpha1-Kalpha2 radiation (lab instrument)? Thanks for your help. Regards Franz Werner Tallinn University of Technology Estonia -- GRATIS für alle GMX-Mitglieder: Die maxdome Movie-FLAT! Jetzt freischalten unter http://portal.gmx.net/de/go/maxdome01

Re: Intrumental broadening of 2D detector

Hello Wing > I'm unable to get NIST 660 because they have been out of stock for a few > months As described by D. Balzar et al. (http://dx.doi.org/10.1107/S0021889804022551), annealed CeO2 is an equivalent alternative. Franz Werner -- Tallinn University of Technology Department o

GSAS question: Profile function 4 for lab. diffractometers

Dear All Is it justified to use GSAS' profile function no. 4 (CW X-ray) in the case of data obtained from a conventional laboratory diffractometer? I.e. is Stephens' approach for aniso. microstrain broadening applicable here? Thank you four your advice. Kind regards Franz Werner

GSAS: interpretation of strain broadening

one gets a value of 0.1% strain. Does it mean the lattice parameters vary by this amount? But on the other hand there are also the unit cell sigmas. How can one visualise this? Thank you for your comments. Kind regards Franz Werner Technische Universität Wien Austria -- Der GMX SmartSurfer hi

GSAS: Data with uneven stepwidth

use the positions as-input? Thank you for your comments. Franz Werner Technische Universität Wien Austria -- GMX DSL-Flatrate 0,- Euro* - Überall, wo DSL verfügbar ist! NEU: Jetzt bis zu 16.000 kBit/s! http://www.gmx.net/de/go/dsl

GSAS: Absorption function no. 2

Dear All Am I right that the absorption function no. 2, A(h)=exp(-A(b)*lambda), does not contain any angle dependent part? If this is the case A(h) remains constant and is absorbed by the scale factor. Thank you for your comments. Franz Werner Technische Universität Wien Austria -- GMX DSL

GSAS: Constrain profile parameters

Dear All Is it possible with CW profile function no. 4 to constrain the S(hkl) parameters somehow? I.e. to define for example S400=S040=S004 in the anorthic case. Thank you for your comments. Franz Werner Technische Universität Wien Austria -- "Ein Herz für Kinder" - Ihre Sp

GSAS: mustrplot

ease the description of structure-strain relations. Thank you for your comments. Franz Werner Technische Universitaet Wien Austria -- Der GMX SmartSurfer hilft bis zu 70% Ihrer Onlinekosten zu sparen! Ideal für Modem und ISDN: http://www.gmx.net/de/go/smartsurfer

Removal of redundant/symmetry equivalent reflections

nk you for your help. Kind regards Franz Werner -- "Feel free" - 10 GB Mailbox, 100 FreeSMS/Monat ... Jetzt GMX TopMail testen: http://www.gmx.net/de/go/topmail

Absolute structure from powder data?

Dear Rietvelders Is it in principle impossible to determine the absolute structure from powder data due to reflection overlap or is there a way via multiple wavelength diffraction experiments? Thanks for your advice. Regards Franz Werner -- Pt! Schon vom neuen GMX MultiMessenger gehört

Re: Sources of standard reference materials

Hello Ross For this purpose you can use annealed (1573K, 3h, in air) CeO2 (D. Balzar et al., J. Appl. Cryst. 37 (2004), 911-924), which is by far cheaper than the NIST standard, I suppose. Regards Franz -- GMX FreeMail: 1 GB Postfach, 5 E-Mail-Adressen, 10 Free SMS. Alle Infos und kostenlose A

X-ray scattering contrast Fe/Cu

Dear Rietvelders Does anyone know whether the scattering contrast of Fe and Cu is large enough to refine their occupancies from a single X-ray powder pattern or would multiple wavelength patterns help? Thanks for your advice. Regards Franz Werner -- Pt! Schon vom neuen GMX

Stephen's anisotropic microstrain parameters in GSAS

ne proceed (e.g. fix the ill parameters to 0?)? Thanks for your advice. Franz Werner -- Pt! Schon vom neuen GMX MultiMessenger gehört? Der kann`s mit allen: http://www.gmx.net/de/go/multimessenger?did=10

Graphic superposition of crystal structures

Dear all Does anyone know a free program capable of overlaying crystal structures? Thanks for your help. Franz Werner -- Der GMX SmartSurfer hilft bis zu 70% Ihrer Onlinekosten zu sparen! Ideal für Modem und ISDN: http://www.gmx.net/de/go/smartsurfer

Superposition of structures with Pluto

Dear Rietvelders I'm trying to load more than one structure into Pluto, but it doesn't work. When I open a CIF with two structures only the first one is read in. Does anyone know how to make Pluto read the second (third...) structure too? Thanks for your advice. Regards Franz Wern

1/Yo**2 weighting scheme in Rietveld refinement

experience with this weighting scheme? Thanks for your advise. Franz Werner -- Psst! Geheimtipp: Online Games kostenlos spielen bei den GMX Free Games! http://games.entertainment.gmx.net/de/entertainment/games/free

Goodness of fit criterion

question is now how strict has the 1.3 limit to be applied, what is the "largest acceptable" S value? How does one assess S>1.7 and justify it to referees? I should add that I'm not a follower of the R-value cult but think that the most important criterion is chemical and physic

GSAS: Microstrain parameters in rhombohedral SGs

;d like to know the expression of Gamma_S^2 (function of S400, S004, S202 and S310) for this SG as I can't find it in the GSAS manual. Thanks for your help. Regards Franz Werner -- Pt! Schon vom neuen GMX MultiMessenger gehört? Der kann`s mit allen: http://www.gmx.net/de/go/multimessenger

Re: GSAS: Microstrain parameters in rhombohedral SGs

your comment. I just checked the parameter names on EXPGUI's "Profile" tab again: S400, S004, S202 and S310 (SG R-3, hexagonal setting). Regards Franz Werner -- Pt! Schon vom neuen GMX MultiMessenger gehört? Der kann`s mit allen: http://www.gmx.net/de/go/multimessenger

Degree of overlap in pi-pi stacked systems

his calculation, or does anyone have an alternative (better) suggestion to describe the degree of overlap? Thanks for your help in advance. Regards Franz Werner -- Vienna University of Technology Institute of Applied Synthetic Chemistry Vienna, Austria -- GRATIS für alle GMX-Mitglieder: Die max