atomic coordinates
Extracting the Atomic Coordinates and Connectivity of Zirconia Nanotubes from PDB Files for Modelling in ANSYS
... Structure of ZNT can be modelled using the Surface Builder of the Material Studio©, CrystalMaker© or any other software with capability for modelling inorganic nanotubes and exported in [r] ...
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Discovery of β HIO3: A Metastable Polymorph of HIO3
... Unit Cell data, bond lengths and angles, atomic coordinates, anisotropic displacement parameters, hydrogen coordinates, and hydrogen bonds for β-HIO3 determined by single crystal data is[r] ...
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μ Hydrogenarsenato κ2O:O′ di μ oxo κ4O:O bis[oxo(1,10 phenanthroline κ2N,N′)vanadium(V)] monohydrate
... structure: atomic coordinates from published structure; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for ...
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Bis(6,6′ dimethyl 2,2′ bipyridine)copper(I) perchlorate
... ture: atomic coordinates taken from the tetra¯uoroborate structure; program(s) used to re®ne structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare ...
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10,11 Dihydrocinchonan 9 ol
... Data collection: SMART Bruker, 2002; cell re®nement: SAINT Bruker, 2002; data reduction: SAINT; method used to solve structure: atomic coordinates taken from isostructural cinchonidine L[r] ...
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catena Poly[[[diaquamanganese(II)]bis(μ 1H benzimidazole 5 carboxylato) κ2N3:O;κ2O:N3] dihydrate]
... Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: atomic coordinates taken from the Co analogue (Liu et al., 2005); ...
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(μ 6 Oxido 4 oxo 1,2 dihydropyrimidine 5 carboxylato κ4O5,O6:O2,N3)bis[aquabis(4 oxido 2 oxo 1,2 dihydropyrimidin 3 ium 5 carboxylato κ2O4,O5)(1,10 phenanthroline κ2N,N′)neodymium(III)] hexahydrate
... ture: atomic coordinates taken from the Pr analog (Sun & Jin, 2004); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare ...
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Poly[bis(μ2 4,4′ bipyridyl κ2N:N′)bis(4,4′ bipyridyl κN)tris(μ2 oxalato κ4O,O′:O′′O′′′)trimanganese(II)]
... Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; method used to solve struc- ture: atomic coordinates taken from the Fe analogue (Zheng et al., 1999); ...
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Bis(N phenylpyrazole 1 carboximidothioato κ2N2,S)nickel(II)
... Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; method used to solve struc- ture: atomic coordinates taken from the isostructural Cu analogue (Hossain ...
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Tris(tert butyl 3 oxobutanoato κ2O1,O3)aluminium(III) at 153 K
... Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; method used to solve struc- ture: atomic coordinates of non-H atoms taken from isostructural Fe complex ...
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(6 Oxido 2 oxo 1,2 dihydropyrimidine 5 carboxylato κ2O5,O6)(4 oxido 2 oxo 1,2 dihydropyrimidin 3 ium 5 carboxylato κ2O4,O5)bis(1,10 phenanthroline κ2N,N′)erbium(III) dihydrate
... ture: atomic coordinates taken from published analogs (Sun & Jin, 2004); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to ...
9
Tetraaquabis(4 formylbenzoato κO)cobalt(II) tetrahydrate
... structure: atomic coordinates taken from the isostructural nickel analog; program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to ...
6
Römer, Susanne Rebecca (2009): Density Functional Calculations of Pressure-Induced Phase Transformations of Group II Element Nitrides, Nitridosilicates and Nitridophosphates. Dissertation, LMU München: Fakultät für Chemie und Pharmazie
... the atomic coordinates of γ '-BaSiN 2 at zero pressure, of γ '-BaSiN 2 at 32 GPa, of γ -BaSiN 2 at 35 GPa and of γ -BaSiN 2 at 105 GPa in Pbcm setting to illustrate the gradual distortion is given in Table ...
278
catena Poly[sesqui(1,2 ethanediammonium) [[aqua(sulfato κO)cerate(III)] di μ sulfato κ3O,O′:O′′;κ4O,O′:O′′,O′′′] dihydrate]
... Data collection: SMART Bruker, 2002; cell refinement: SAINT Bruker, 2002; data reduction: SAINT; method used to solve structure: the atomic coordinates of the reported Nd analog were use[r] ...
9
μ Hydrogenarsenato κ2O:O′ di μ oxido κ4O:O′ bis[(2,2′ bipyridine κ2N,N′)vanadium(V)] dihydrate
... Data collection: CrystalClear Rigaku, 2000; cell refinement: CrystalClear; data reduction: CrystalClear; method used to solve structure: atomic coordinates from published structure; prog[r] ...
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Hexaaquacobalt(II) bis(6 hydroxypyridine 3 carboxylate)
... Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: atomic coordinates taken from the isostructural Zn analogue (Zhang et ...
6
ORF157 from the Archaeal Virus Acidianus Filamentous Virus 1 Defines a New Class of Nuclease
... The atomic coordinates and structure factors of the K57A and E86A mutants have been deposited in the Protein Data Bank at RCSB as entries 3ILD and 3ILE, respectively.. Time-course nuclea[r] ...
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Redetermination of the low temperature polymorph of Li2MnSiO4 from single crystal X ray data
... Unexpectedly, information on atomic coordinates available for Li2MnSiO4 is scarce in the literature, where the data were refined from powder diffraction analyses Dominko et al., 2006 and[r] ...
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Computational Issues in Modeling Ion Transport in Biological Channels: Self-Consistent Particle-Based Simulations
... The atomic structure of the KcsA and MthK K + ion channels have been embedded into a POPC lipid mem- brane and the entire structure has been included in a self-consistent Langevin dynamics ...The atomic ...
5
Determinations of the crystal structures of bis-indenylruthenium and of two so-called γ-brass type compounds. I. Bis-indenylruthenium. II. Ni_(5)Cd_(21). III. Ni_(5)Zn_(21)
... Least- squares refine ment was continued , starting with the atomic coordinates given by the difference - Fourier synthesis , with the temperature factors as given by the last least- squ[r] ...
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