ACCUMULATION OF ATOMIC COORDINATES NOT PRINTED IN CRYSTAL STRUCTURE REPORTS

1981 ◽  
pp. 339-342
Author(s):  
K. Osaki ◽  
N. Yasuoka
Keyword(s):  
Crystal Structure ◽  
Atomic Coordinates

scholarly journals Crystal structure of K[Hg(SCN)3] – a redetermination

2014 ◽  
Vol 70 (9) ◽  
pp. i46-i46 ◽  
Author(s):  
Matthias Weil ◽  
Thomas Häusler
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Three Dimensional ◽  
Lattice Parameters ◽  
Bond Lengths ◽  
Dimensional Network ◽  
Anisotropic Displacement Parameters ◽  
Precision And Accuracy ◽  
Standard Deviations ◽  
Atomic Coordinates

The crystal structure of the room-temperature modification of K[Hg(SCN)3], potassium trithiocyanatomercurate(II), was redetermined based on modern CCD data. In comparison with the previous report [Zhdanov & Sanadze (1952).Zh. Fiz. Khim.26, 469–478], reliability factors, standard deviations of lattice parameters and atomic coordinates, as well as anisotropic displacement parameters, were revealed for all atoms. The higher precision and accuracy of the model is, for example, reflected by the Hg—S bond lengths of 2.3954 (11), 2.4481 (8) and 2.7653 (6) Å in comparison with values of 2.24, 2.43 and 2.77 Å. All atoms in the crystal structure are located on mirror planes. The Hg2+cation is surrounded by four S atoms in a seesaw shape [S—Hg—S angles range from 94.65 (2) to 154.06 (3)°]. The HgS4polyhedra share a common S atom, building up chains extending parallel to [010]. All S atoms of the resulting1∞[HgS2/1S2/2] chains are also part of SCN−anions that link these chains with the K+cations into a three-dimensional network. The K—N bond lengths of the distorted KN7polyhedra lie between 2.926 (2) and 3.051 (3) Å.

scholarly journals Crystal structure of pimecrolimus Form B, C43H68ClNO11

2021 ◽  
Vol 36 (1) ◽  
pp. 35-42
Author(s):  
Shivang Bhaskar ◽  
Joseph T. Golab ◽  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Density Functional ◽  
Van Der Waals Interactions ◽  
Powder Diffraction File ◽  
X Ray ◽  
Weak Intermolecular Interactions ◽  
Significant Difference ◽  
Atomic Coordinates ◽  
Solid State Conformation

The crystal structure of pimecrolimus Form B has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Pimecrolimus crystallizes in the space group P21 (#4) with a = 15.28864(7), b = 13.31111(4), c = 10.95529(5) Å, β = 96.1542(3)°, V = 2216.649(9) Å3, and Z = 2. Although there are an intramolecular six-ring hydrogen bond and some larger chain and ring patterns, the crystal structure is dominated by van der Waals interactions. There is a significant difference between the conformation of the Rietveld-refined and the DFT-optimized structures in one portion of the macrocyclic ring. Although weak, intermolecular interactions are apparently important in determining the solid-state conformation. The powder pattern is included in the Powder Diffraction File™ (PDF®) as entry 00-066-1619. This study provides the atomic coordinates to be added to the PDF entry.

scholarly journals Redetermination of the crystal structure of 3,3,3-triphenylpropanoic acid, C21H18O2 – Deposition of hydrogen atomic coordinates

2021 ◽  
Vol 236 (2) ◽  
pp. 349-351
Author(s):  
Eric C. Hosten ◽  
Richard Betz
Keyword(s):  
Crystal Structure ◽  
Atomic Coordinates

Abstract C21H18O2, triclinic, P 1 ‾ $‾{1}$ (no. 2), a = 9.8213(6) Å, b = 9.9212(6) Å, c = 10.0400(6) Å, α = 65.510(2)°, β = 63.539(2)°, γ = 84.842(2)°, V = 791.59(8) Å3, Z = 2, R gt (F) = 0.0463, wR ref (F 2) = 0.1101, T = 200 K.

Theoretical determination of the structures of CaSiO3 perovskites

2006 ◽  
Vol 62 (6) ◽  
pp. 1025-1030 ◽  
Author(s):  
Razvan Caracas ◽  
Renata M. Wentzcovitch
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Determination ◽  
Functional Theory ◽  
Starting Point ◽  
Atomic Coordinates ◽  
The Ideal

Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.

Crystal structure of KCaF3 determined by the Rietveld profile method

1997 ◽  
Vol 12 (2) ◽  
pp. 70-75 ◽  
Author(s):  
Alicja Ratuszna ◽  
Michel Rousseau ◽  
Philippe Daniel
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Lattice Parameters ◽  
Profile Method ◽  
Anisotropic Temperature ◽  
Monoclinic Distortion ◽  
Refinement Procedure ◽  
Watson Statistic ◽  
Temperature Factors ◽  
Atomic Coordinates

Using the Rietveld profile method, the atomic coordinates and anisotropic temperature factors of KCaF3 were refined. At room temperature, KCaF3 crystallizes in monoclinic B21/m symmetry, with the lattice parameters: a=8.754(2) Å, b=8.765(4) Å, c=8.760(5) Å, β=90.48(3)°, V=672.1(3) Å3, Z=8. The refinement procedure was stopped when RB=0.05 and the Durbin–Watson statistic factor=0.85 had been reached. The structure determined is related to the tilting of CaF6 octahedra of the a−b+c− type, which are responsible for the monoclinic distortion in perovskite crystals.

scholarly journals Rubidium tetrafluoridobromate(III): redetermination of the crystal structure from single-crystal X-ray diffraction data

IUCrData ◽  
2019 ◽  
Vol 4 (11) ◽  
Author(s):  
Artem V. Malin ◽  
Sergei I. Ivlev ◽  
Roman V. Ostvald ◽  
Florian Kraus
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
Structure Type ◽  
X Ray Diffraction ◽  
X Ray ◽  
Square Planar ◽  
Atomic Coordinates

Single crystals of rubidium tetrafluoridobromate(III), RbBrF4, were grown by melting and recrystallizing RbBrF4 from its melt. This is the first determination of the crystal structure of RbBrF4 using single-crystal X-ray diffraction data. We confirmed that the structure contains square-planar [BrF4]− anions and rubidium cations that are coordinated by F atoms in a square-antiprismatic manner. The compound crystallizes in the KBrF4 structure type. Atomic coordinates and bond lengths and angles were determined with higher precision than in a previous report based on powder X-ray diffraction data [Ivlev et al. (2015). Z. Anorg. Allg. Chem. 641, 2593–2598].

Crystal structure of yeast tRNAAsp: atomic coordinates

Biochimie ◽  
1985 ◽  
Vol 67 (6) ◽  
pp. 597-606 ◽  
Author(s):  
P. Dumas ◽  
J.P. Ebel ◽  
R. Giegé ◽  
D. Moras ◽  
J.C. Thierry ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Atomic Coordinates

scholarly journals `Pd20Sn13' revisited: crystal structure of Pd6.69Sn4.31

2015 ◽  
Vol 71 (7) ◽  
pp. 807-809 ◽  
Author(s):  
Wilhelm Klein ◽  
Hanpeng Jin ◽  
Viktor Hlukhyy ◽  
Thomas F. Fässler
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Original Structure ◽  
Site Symmetry ◽  
Structure Model ◽  
Reaction Route ◽  
X Ray ◽  
Anisotropic Displacement Parameters ◽  
Solid State Reaction Route ◽  
Atomic Coordinates

The crystal structure of the title compound was previously reported with composition `Pd20Sn13' [Sarahet al.(1981).Z. Metallkd,72, 517–520]. For the original structure model, as determined from powder X-ray data, atomic coordinates from the isostructural compound Ni13Ga3Ge6were transferred. The present structure determination, resulting in a composition Pd6.69Sn4.31, is based on single crystal X-ray data and includes anisotropic displacement parameters for all atoms as well as standard uncertainties for the atomic coordinates, leading to higher precision and accuracy for the structure model. Single crystals of the title compound were obtainedviaa solid-state reaction route, starting from the elements. The crystal structure can be derived from the AlB2type of structure after removing one eighth of the atoms at the boron positions and shifting adjacent atoms in the same layer in the direction of the voids. One atomic site is partially occupied by both elements with a Pd:Sn ratio of 0.38 (3):0.62 (3). One Sn and three Pd atoms are located on special positions with site symmetry 2. (Wyckoff letter 3aand 3b).

The crystal structure of sinhalite

1965 ◽  
Vol 35 (269) ◽  
pp. 196-199 ◽  
Author(s):  
J. H. Fang ◽  
R. E. Newnham
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Mirror Plane ◽  
Inversion Symmetry ◽  
Interatomic Distances ◽  
X Ray ◽  
Atomic Coordinates

SummaryThe Ceylonese gemstone sinhalite, AlMgBO4, is isomorphous with olivine and chrysoberyl. Aluminium and magnesium are oetahedrally coordinated and boron occupies slightly distorted tetrahedra. Because of size differences, the smaller Al ion can be assigned to the inversion symmetry sites, with Mg in mirror plane positions. Least-squares refinement based on single crystal X-ray data gave an accurate set of atomic coordinates with mean interatomic distances: Al-O 1·90, Mg-O 2·10, B-O 1·49 Å.

Systematic prediction of new ferroelectrics in space groups P31 and P32

2003 ◽  
Vol 59 (5) ◽  
pp. 541-556 ◽  
Author(s):  
S. C. Abrahams
Keyword(s):  
Crystal Structure ◽  
Confidence Level ◽  
Inorganic Crystal Structure Database ◽  
Space Group ◽  
Space Groups ◽  
Structure Database ◽  
Inorganic Crystal ◽  
Atomic Coordinates ◽  
Crystal Structure Database

Release 2002/2 of the Inorganic Crystal Structure Database (FIZ Karlsruhe, Germany, and Institute Laue–Langevin, Grenoble, France) contains 62 entries in space group P31 and ten entries in space group P32 for 49 different materials including eight families with two or more isostructural members. The structural criteria for ferroelectricity are satisfied for 16 new structure types at a confidence level that depends on the reliability of each determination. LaBGeO5, a mineral with stillwellite structure, was previously reported as ferroelectric and forms an additional family with seven other members or related structures that satisfy the criteria. Ten structures reported in space group P31 or P32 are dubious or incorrect, with atomic coordinates that satisfy supergroup symmetry. One material is probably pyroelectric but is unlikely to become ferroelectric, and three others are either incompletely solved or incompletely refined. Among the predicted new ferroelectrics are Cu2BaGeS4, Fe3(Fe,Si)O4(OH)5, Se4S5, K2HCr2AsO10, IV-RbNO3, Rb2Sc(NO3)5, Na3ReO5, Nd14(GeO4)2(BO3)6O8, CsHgCl3, Ba2Cu2AlF11, KYF4, SrS2O6·4H2O, Cu3PbTeO6(OH)2, ReH(CO)4, Ni2(NH3)9Mo(CN)8·2H2O and the 6T polytype of Ca1.89Ta1.80Sm0.16Ti0.10O7, in addition to β-LaBSiO5, PbBAsO5 and BaBAsO5 in the stillwellite family.

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