Synthesis and crystallographic structure of a novel photoresponsive azobenzene-containing organosilaneElectronic supplementary information (ESI) available: crystallographic data of TSUA compound, including crystal data, atomic coordinates, bond length and bond angles, anisotropic displacement parameters, observed and calculated structure factors. See http://www.rsc.org/suppdata/cc/b3/b301569f/

2003 ◽  
pp. 1144-1145 ◽  
Author(s):  
Nanguo Liu ◽  
Darren R. Dunphy ◽  
Mark A. Rodriguez ◽  
Sarany Singer ◽  
Jeffrey Brinker
Keyword(s):  
Bond Length ◽  
Crystallographic Data ◽  
Supplementary Information ◽  
Crystallographic Structure ◽  
Crystal Data ◽  
Bond Angles ◽  
Structure Factors ◽  
Anisotropic Displacement Parameters ◽  
Atomic Coordinates

scholarly journals Redetermination of β-Ba(PO3)2

2014 ◽  
Vol 70 (2) ◽  
pp. i7-i7 ◽  
Author(s):  
Matthias Weil
Keyword(s):  
Bond Length ◽  
Coordination Polyhedron ◽  
Structure Determination ◽  
Length Distribution ◽  
Anisotropic Displacement Parameters ◽  
The Absolute ◽  
Bond Length Distribution ◽  
Absolute Structure ◽  
Atomic Coordinates

In comparison with the previous structure determination of the β-modification of bariumcatena-polyphosphate that was based on Weissenberg film data [Grenieret al.(1967).Bull. Soc. Fr. Minéral. Cristallogr.90, 24–31], the current CCD-data-based redetermination reveals all atoms with anisotropic displacement parameters, standard uncertainties for the atomic coordinates, and the determination of the absolute structure. Moreover, a much higher accuracy in terms of the bond-length distribution for the polyphosphate chain, with two shorter and two longer P—O distances, was achieved. The structure consists of polyphosphate chains extending parallel to [100] with a periodicity of two PO4tetrahedra. The Ba2+cations are located between the chains and are surrounded by ten O atoms in the form of a distorted coordination polyhedron, with Ba—O distances ranging from 2.765 (3) to 3.143 (3) Å, also reflecting the higher precision of the current redetermination.

Handling cell-parameter errors in crystallographic data

2009 ◽  
Vol 42 (5) ◽  
pp. 798-809 ◽  
Author(s):  
James Haestier
Keyword(s):  
Single Crystal ◽  
Cell Parameter ◽  
Covariance Matrices ◽  
Crystallographic Data ◽  
New Method ◽  
Single Crystal Diffraction ◽  
Space Groups ◽  
Cell Parameters ◽  
Anisotropic Displacement Parameters ◽  
Atomic Coordinates

A new method is presented for handling errors on crystallographic data. In single-crystal diffraction experiments, two variance–covariance matrices are present, one for the cell parameters and the second for the refined parameters (atomic coordinates and anisotropic displacement parameters). These two matrices can be combined so that errors on derived parameters, such as bond distances, bond angles and TLS tensors, may be calculated more simply. The new method works for all space groups but there are limitations on its application to triclinic space groups. The method allows errors to be transformed between space groups.

Li+/Na+ β-alumina: a combined single-crystal neutron and X-ray diffraction study. Erratum

1997 ◽  
Vol 53 (5) ◽  
pp. 849-849
Author(s):  
K. Edström ◽  
T. Gustafsson ◽  
J. O. Thomas ◽  
G. C. Farrington
Keyword(s):  
Single Crystal ◽  
Diffraction Study ◽  
X Ray Diffraction ◽  
International Union ◽  
Acta Cryst ◽  
X Ray ◽  
Structure Factors ◽  
Anisotropic Displacement Parameters ◽  
Atomic Coordinates

Lists of atomic coordinates, anisotropic displacement parameters and structure factors have been deposited with the IUCr (Reference: AB0365) for this article [Edström, Gustafsson, Thomas & Farrington, Acta Cryst. B53, 631–638]. Copies may be obtained through The Managing Editor, International Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England.

The polyoctahedral silsesquioxane (POSS) 1,3,5,7,9,11,13,15-octaphenylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane (octaphenyl-POSS)

2014 ◽  
Vol 70 (10) ◽  
pp. 971-974 ◽  
Author(s):  
Parameswara Rao Chinnam ◽  
Michael R. Gau ◽  
Joseph Schwab ◽  
Michael J. Zdilla ◽  
Stephanie L. Wunder
Keyword(s):  
Single Crystal ◽  
Bond Length ◽  
Single Crystals ◽  
Gas Phase ◽  
Solvent Free ◽  
Powder Pattern ◽  
Crystal Data ◽  
Bond Angles ◽  
Bond Lengths ◽  
Centrosymmetric Molecule

Solvent-free single crystals of 1,3,5,7,9,11,13,15-octaphenylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane (abbreviated as octaphenyl-POSS), C48H40O12Si8, were obtained by dehydration/condensation of the tetrol Si4O4(Ph)4(OH)4. The powder pattern generated from the single-crystal data matches well with the experimentally measured powder pattern of commercial octaphenyl-POSS. The geometry of the centrosymmetric molecule in the crystal was compared with that in the gas phase, and had shorter Si—O bond lengths and a broader range of Si—O—Si bond angles. The average Si—O bond length [1.621 (3) Å], and Si—O—Si and O—Si—O bond angles [149 (5) and 109 (1)°, respectively] were within the same range measured previously for octaphenyl-POSS solvates.

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