On the Estimation of the Termination Effect in Fourier Synthesis in X-ray Structure Analysis

Journal of Applied Crystallography ◽

10.1107/s0021889898009194 ◽

1998 ◽

Vol 31 (6) ◽

pp. 917-921 ◽

Author(s):

Yasuhiko Takahashi ◽

Ken-ichi Ohshima ◽

Kazuki Yamamoto ◽

Ken Yukino ◽

Fujio P. Okamura

Keyword(s):

Density Distribution ◽

Single Crystal ◽

Electron Density ◽

Structure Analysis ◽

Short Wavelength ◽

Electron Density Distribution ◽

X Rays ◽

Fourier Synthesis ◽

An accurate structure analysis of a spherical LaB6single crystal has been performed with the use of short-wavelength X-rays (WKα1) in order to estimate the termination effect in Fourier synthesis on the electron-density distribution (EDD). It is concluded that the effect on the EDD is negligible if data are taken up to \sin \theta /\lambda =2.0 Å−1, because the negative values disappear completely from the map. The values of displacement parameters of the constituent atoms in LaB6are also discussed.

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Structure Analysis and Derivation of Deformed Electron Density Distribution of Polydiacetylene Giant Single Crystal by the Combination of X-ray and Neutron Diffraction Data

Macromolecules ◽

10.1021/acs.macromol.8b00650 ◽

2018 ◽

Vol 51 (11) ◽

pp. 3911-3922

Author(s):

Kohji Tashiro ◽

Katsuhiro Kusaka ◽

Takaaki Hosoya ◽

Takashi Ohhara ◽

Makoto Hanesaka ◽

...

Keyword(s):

Neutron Diffraction ◽

Density Distribution ◽

Single Crystal ◽

Electron Density ◽

Structure Analysis ◽

Diffraction Data ◽

Electron Density Distribution ◽

Neutron Diffraction Data ◽

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Combinatory usage of X-ray and neutron diffraction techniques for the refined structure analysis of polymer crystals: From hydrogen atoms to bonded electron density distribution

Journal of Physics Conference Series ◽

10.1088/1742-6596/184/1/012012 ◽

2009 ◽

Vol 184 ◽

pp. 012012 ◽

Author(s):

Kohji Tashiro ◽

Makoto Hanesaka ◽

Yoshinori Yoshizawa ◽

Takashi Ohhara ◽

Ryota Kuroki ◽

...

Keyword(s):

Neutron Diffraction ◽

Density Distribution ◽

Electron Density ◽

Structure Analysis ◽

Electron Density Distribution ◽

Hydrogen Atoms ◽

X Ray ◽

Polymer Crystals

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Imaging of Electron Density Distribution of CeP Under High Pressure by Single Crystal SR X-Ray Experiments

Journal of the Physical Society of Japan ◽

10.1143/jpsj.70.1162 ◽

2001 ◽

Vol 70 (4) ◽

pp. 1162-1163 ◽

Author(s):

Takahisa Shobu ◽

Yukio Noda ◽

Kazuaki Iwasa ◽

Abdul Hannan ◽

Masahumi Kohgi ◽

...

Keyword(s):

High Pressure ◽

Density Distribution ◽

Single Crystal ◽

Electron Density ◽

Electron Density Distribution ◽

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Determination of the Electron Density Distribution in the Bonds of a Fullerene Derivative by High-Resolution X-Ray Structure Analysis

Angewandte Chemie International Edition ◽

10.1002/(sici)1521-3773(19990503)38:9<1279::aid-anie1279>3.0.co;2-1 ◽

1999 ◽

Vol 38 (9) ◽

pp. 1279-1281 ◽

Author(s):

Hermann Irngartinger ◽

Anton Weber ◽

Thomas Oeser

Keyword(s):

High Resolution ◽

Density Distribution ◽

Electron Density ◽

Structure Analysis ◽

Electron Density Distribution ◽

Fullerene Derivative ◽

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Electron density distribution of Ba1-xKxBiO3 (x = 0.43) by ultra-short-wavelength x-ray diffraction

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/14/22/302 ◽

2002 ◽

Vol 14 (22) ◽

pp. 5477-5484 ◽

Author(s):

Yasuhiko Takahashi ◽

Xioali Ji ◽

Taichiro Nishio ◽

Hiromoto Uwe ◽

Ken-ichi Ohshima

Keyword(s):

Density Distribution ◽

Electron Density ◽

Short Wavelength ◽

Electron Density Distribution ◽

X Ray Diffraction ◽

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Electron density distribution and bond critical point properties for forsterite, Mg2 SiO4, determined with synchrotron single crystal X-ray diffraction data

Physics and Chemistry of Minerals ◽

10.1007/s00269-005-0468-5 ◽

2005 ◽

Vol 32 (4) ◽

pp. 301-313 ◽

Author(s):

A. Kirfel ◽

T. Lippmann ◽

P. Blaha ◽

K. Schwarz ◽

D. F. Cox ◽

...

Keyword(s):

Density Distribution ◽

Single Crystal ◽

Critical Point ◽

Electron Density ◽

Diffraction Data ◽

Electron Density Distribution ◽

Bond Critical Point ◽

X Ray Diffraction ◽

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Exploration of structure, electron density distribution, and bonding in coesite with Fourier and pseudoatom refinement methods using single-crystal x-ray diffraction data

The Journal of Physical Chemistry ◽

10.1021/j100296a027 ◽

1987 ◽

Vol 91 (12) ◽

pp. 3237-3244 ◽

Author(s):

K. L. Geisinger ◽

M. A. Spackman ◽

G. V. Gibbs

Keyword(s):

Density Distribution ◽

Single Crystal ◽

Electron Density ◽

Diffraction Data ◽

Electron Density Distribution ◽

X Ray Diffraction ◽

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ChemInform Abstract: Exploration of Structure, Electron Density Distribution, and Bonding in Coesite with Fourier and Pseudoatom Refinement Methods Using Single-Crystal X-Ray Diffraction Data.

10.1002/chin.198736011 ◽

1987 ◽

Vol 18 (36) ◽

Author(s):

K. L. GEISINGER ◽

M. A. SPACKMAN ◽

G. V. GIBBS

Keyword(s):

Density Distribution ◽

Single Crystal ◽

Electron Density ◽

Diffraction Data ◽

Electron Density Distribution ◽

X Ray Diffraction ◽

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Single-Crystal Structure and Electron Density Distribution of Ammonia at 160 K on the Basis of X-ray Diffraction Data

The Journal of Physical Chemistry B ◽

10.1021/jp970580v ◽

1997 ◽

Vol 101 (30) ◽

pp. 5794-5799 ◽

Author(s):

Roland Boese ◽

Norbert Niederprüm ◽

Dieter Bläser ◽

Andreas Maulitz ◽

Mikhael Yu. Antipin ◽

...

Keyword(s):

Crystal Structure ◽

Density Distribution ◽

Single Crystal ◽

Electron Density ◽

Diffraction Data ◽

Electron Density Distribution ◽

Single Crystal Structure ◽

X Ray Diffraction ◽

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The electron density distribution in ice Ih determined by single‐crystal x‐ray diffractometry

The Journal of Chemical Physics ◽

10.1063/1.459150 ◽

1990 ◽

Vol 93 (2) ◽

pp. 1412-1417 ◽

Author(s):

Akira Goto ◽

Takeo Hondoh ◽

Shinji Mae

Keyword(s):

Density Distribution ◽

Single Crystal ◽

Electron Density ◽

Electron Density Distribution ◽

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