StianRamsnes/MaXrd | Paclet Repository

References

Crystal data	Data from miscellaneous sources
Data from International Tables for Crystallography

This page contains references for the contents of this package that is gathered from external sources.

Crystal data

Entry name

Source

Access date

Local file

Aluminium

Austenite

http://www.crystallography.net/cod/9014056.html

2017–10–26

Austenite.cif

CalciumFluoride

Cobalt(II)Fluoride

Jauch, Reehuis and Schultz,γ-ray and neutron diffraction studies of

CoF

: magnetostriction, electron density and magnetic moments,Acta Cryst. (2004). A60, 51-57

https://doi.org/10.1107/S0108767303022803

Copper

CopperTungstenOxide

L. Kihlborg and E. Gebert,

CuWO

, a distorted Wolframite-type structure,Acta Cryst. (1970). B26, 1020-1026

https://doi.org/10.1107/S0567740870003515

Corundum

H. Graafsma, M. Souhassou, A. Puig-Molina, S. Harkema, C. Lecomte and Å. Kvick,Towards extinction-free experimental diffraction data on

,Acta Cryst. (1998). B54, 193-195

https://doi.org/10.1107/S0108768197012949

Diamond

Ferrite

http://www.crystallography.net/cod/9008536.html

2017–10–26

Ferrite.cif

GalliumArsenide

Germanium

Glycyl-L-alanine

Ice

http://www.crystallography.net/cod/1011023.html

2017–10–30

Ice.cif

LanthanumHexaboride

http://www.crystallography.net/cod/1000057.html

2017–10–19

LaB6.cif

LithiumCobaltate

https://materialsproject.org/materials/mp-24850/

2017–10–19

LiCoO2.cif

LithiumManganesePhosphate

http://www.crystallography.net/cod/1011089.html

2017–10–26

LiMnO4P.cif

ManganeseSilicon

Nickel

OxalicAcid

Perovskite

http://www.crystallography.net/cod/1000022.html

2017–10–26

Perovskite.cif

Polonium

https://github.com/andeplane/cif2cell-lammps/tree/master/cifs

2017–10–26

Po.cif

PrussianBlue

http://crystallography.net/cod/4343748.html

2017–10–26

PrussianBlue.cif

Quartz

R.M. Hazen, L.W. Finger, R.J. Hemley, H.K. Mao,High-pressure crystal chemistry and amorphization of α-quartz, Solid State Communications,Volume 72, Issue 5, 1989, Pages 507-511, ISSN 0038-1098

https://doi.org/10.1016/0038-1098(89)90607-8

2017–10–12

Silicon

Silver

Sodalite

http://www.crystallography.net/cod/1000028.html

2017–10–26

Sodalite.cif

SodiumChloride

Sphalerite

http://www.crystallography.net/cod/1100043.html

2017–10–30

ZnS.cif

Tungsten

http://www.crystallography.net/cod/9008558.html

2017–10–26

W.cif

Yoderite

http://rruff.geo.arizona.edu/AMS/download.php?id=00929.cif&down=cif

2018-05-07

Zinc

http://www.crystallography.net/cod/9008522.html

2017–10–30

Zn.cif

Local files are stored $MaXrdPath ▶ ExampleFiles ▶ CIF ▶ Default if available.

Data from International Tables for Crystallography

Data entry	Description	Symbols	Volume	Edition	Chapter	Table	Pages
Common absorption edges	wavelengths		C	3rd (2004)	4.2	4.2.2.4	206–208
Point groups	subgroups	$PointGroups	D	1st (2003)	3.4	3.4.2.7	463–467
Point groups	symbols, matrix operations	$PointGroups	A	5th (2005)	10	10.1.2.2	770–790
Scattering factors	tabulated coefficients	AtomicScatteringFactor	C	3rd (2004)	6.1	6.1.1.4	578–580
Space groups	Hall symbols	$SpaceGroups	B	2nd (1999)	1.4	A1.4.2.7	115–119
Space groups	symbols, symmetry operations	$SpaceGroups	A	5th (2005)			112–715
Transformation matrices	matrices	$TransformationMatrices	A	5th (2005)	5.1	5.1.3.1	80–83

Data from miscellaneous sources

Data entry	Description	Symbols	Authors	Title	Journal, publisher or university	Year	Link or ISBN
Periodic table	element names, atomic mass	$PeriodicTable	—	Atomic Weights of the Elements 2015	(web page)	2015	http://www.sbcs.qmul.ac.uk/iupac/AtWt/
Scattering cross sections	tabulated data for photoelectric, Rayleigh, Compton and total scattering	AttenuationCoefficient	Tom Schoonjans et al.	xraylib: a library for interactions of X-rays with matter	(web page)	September 2017 (v. 3.3.0)	https://github.com/tschoonj/xraylib
Scattering factors	tabulated coefficients	AtomicScatteringFactor	D. Waasmaier and A. Kirfel	New analytical scattering-factor functions for free atoms and ions	Acta Cryst. (1995). A51, 416-431	1995	https://doi.org/10.1107/S0108767394013292
Scattering factors	tabulated data for calculating f 0 , ′ f and ″ f	AtomicScatteringFactor	D. T. Cromer and D. A. Liberman	Anomalous dispersion calculations near to and on the long-wavelength side of an absorption edge	Acta Cryst. (1981). A37, 267-268	1981	https://doi.org/10.1107/S0567739481000600
Scattering factors	tabulated data for calculating f 0 , ′ f and ″ f	AtomicScatteringFactor	—	ESRF Anonymous FTP Server	(web page)	2013	http://ftp.esrf.eu/scisoft/xop2.3/DabaxFiles/
Space groups	symmetry operations of unconventional space groups	$SpaceGroups	Grosse-Kunstleve et al.	cctbx - Browse alternative space group setting	—	—	http://cci.lbl.gov/cctbx/browse_settings.html
Transformation matrices	matrices that tansforms A, B and C-centred cells	$TransformationMatrices	Carmelo Giacovazzo et al.	Fundamentals of Crystallography (p. 141)	Oxford University Press	1992 (1st. ed.)	9780198555780
Transformation matrices	matrix for transforming from crystallographicto Cartesian system	$TransformationMatrices	Maureen M. Julian	Foundations of Crystallography with Computer Applications	CRC Press	2015 (2nd ed.)	9781466552920
Unconventional space groups	Hall symbols	$SpaceGroups	R.W. Grosse-Kunstleve	cctbx - Multiple cell C or F and triple cell H settings	—	October 2001	https://cci.lbl.gov/cctbx/multiple_cell.html
Unconventional space groups	Symmetry operations and symbols of space groupsnot in the International Tables for Crystallography	$SpaceGroups	Jeremy Karl Cockcroft	A Hypertext Book of Crystallographic Space Group Diagrams and Tables	Birkbeck College, University of London	2016-02-01	http://img.chem.ucl.ac.uk/sgp/mainmenu.htm