Works matching IS 20525192 AND DT 2022 AND VI 78 AND IP 3

Results: 32

Molecular structures of two copper complexes with the pharmaceuticals norfloxacin and tinidazole, when powder X‐ray diffraction assists multi‐domain single‐crystal X‐ray diffraction.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 490, doi. 10.1107/S2052520622003766

By:

Tobón Zapata, Gloria Elena;
Martínez Carmona, Dina Marcela;
Echeverría, Gustavo Alberto;
Piro, Oscar Enrique

Publication type:

Article

Exploring new belousovite‐related zinc and cadmium alkali sulfate halides: synthesis and structural variability.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 499, doi. 10.1107/S2052520622003535

By:

Borisov, Artem S.;
Siidra, Oleg I.;
Charkin, Dmitri O.;
Zagidullin, Karim A.;
Burshtynovich, Ruslan K.;
Vlasenko, Natalia S.

Publication type:

Article

Synthesis and investigation of the thermal properties of [Co(NH3)6][Co(C2O4)3]·3H2O and [Ir(NH3)6][Ir(C2O4)3].

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 537, doi. 10.1107/S205252062200405X

By:

Filatov, Evgeny;
Lagunova, Varvara;
Kochetygov, Ilia;
Plyusnin, Pavel;
Kuratieva, Natalia;
Kostin, Gennadiy;
Korenev, Sergey

Publication type:

Article

Crystal structure, absolute configuration and characteristic temperatures of SmFe3(BO3)4 in the temperature range 11–400 K.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 546, doi. 10.1107/S2052520622003948

By:

Smirnova, Ekaterina S.;
Alekseeva, Olga A.;
Dudka, Alexander P.;
Sorokin, Timofei A.;
Khmelenin, Dmitry N.;
Yapaskurt, Vasily O.;
Lyubutina, Marianna V.;
Frolov, Kirill V.;
Lyubutin, Igor S.;
Gudim, Irina A.

Publication type:

Article

Ab initio simulations of α‐ and β‐ammonium carbamate (NH4·NH2CO2), and the thermal expansivity of deuterated α‐ammonium carbamate from 4.2 to 180 K by neutron powder diffraction.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 459, doi. 10.1107/S2052520622002645

By:

Howard, Christopher M.;
Wood, Ian G.;
Knight, Kevin S.;
Fortes, A. Dominic

Publication type:

Article

Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 476, doi. 10.1107/S2052520622002967

By:

Pianassola, Matheus;
Alexander, Marlena;
Chakoumakos, Bryan;
Koschan, Merry;
Melcher, Charles;
Zhuravleva, Mariya

Publication type:

Article

Solid‐state multinuclear magnetic resonance and X‐ray crystallographic investigation of the phosphorus…iodine halogen bond in a bis(dicyclohexylphenylphosphine)(1,6‐diiodoperfluorohexane) cocrystal.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 557, doi. 10.1107/S2052520622004322

By:

Zheng, Dan Ni;
Szell, Patrick M. J.;
Khiri, Safaa;
Ovens, Jeffrey S.;
Bryce, David L.

Publication type:

Article

Single‐crystal‐to‐single‐crystal phase transition of 18β‐glycyrrhetinic acid isopropyl ester.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 450, doi. 10.1107/S2052520622002517

By:

Langer, Dominik;
Wicher, Barbara;
Tykarska, Ewa

Publication type:

Article

N‐Iodosaccharin–pyridine co‐crystal system under pressure: experimental evidence of reversible twinning.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 436, doi. 10.1107/S2052520622002542

By:

Vijayakumar-Syamala, Vishnu;
Aubert, Emmanuel;
Deutsch, Maxime;
Wenger, Emmanuel;
Dhaka, Arun;
Fourmigué, Marc;
Nespolo, Massimo;
Espinosa, Enrique

Publication type:

Article

Structural properties of defective (CH3NH3)2Cu(Cl1–xBrx)4 compounds.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 425, doi. 10.1107/S2052520622002438

By:

Martinelli, Alberto;
Ray, Aniruddha;
Abdelhady, Ahmed L.;
Locardi, Federico

Publication type:

Article

Defects in hafnium‐doped lutetium oxide and the corresponding electron traps: a meta‐generalized gradient approximation study.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 564, doi. 10.1107/S205252062200436X

By:

Shyichuk, Andrii;
Kulesza, Dagmara;
Zych, Eugeniusz

Publication type:

Article

Synthesis, structural and electrochemical properties of a new family of amino‐acid‐based coordination complexes.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 520, doi. 10.1107/S2052520622003912

By:

Rey, Juan Manuel;
Movilla, Federico;
Suárez, Sebastián Angel;
Di Salvo, Florencia

Publication type:

Article

Polymorphic transition due to grinding: the case of 3‐[1‐(tert‐butoxycarbonyl)azetidin‐3‐yl]‐1,2‐oxazole‐4‐carboxylic acid.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 510, doi. 10.1107/S2052520622003900

By:

Konovalova, Irina S.;
Shaposhnyk, Anna M.;
Baumer, Vyacheslav N.;
Chalyk, Bohdan A.;
Shishkina, Svitlana V.

Publication type:

Article

A modulated structure derived from the XA‐type Mn2RuSn Heusler compound.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 485, doi. 10.1107/S205252062200333X

By:

Li, Xing-Zhong;
Zhang, Wen-Yong;
Skomski, Ralph;
Sellmyer, David

Publication type:

Article

Hans‐Beat Bürgi in Strasbourg – the story of an encounter.

Published in:: Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 295, doi. 10.1107/S2052520622002372
Publication type:: Article

Interplay of thermal diffuse scattering and correlated compositional disorder in KCl1–xBrx.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 385, doi. 10.1107/S2052520622003560

By:

Schmidt, Ella Mara;
Thomas, Sofia;
Bulled, Johnathan M.;
Minelli, Arianna;
Goodwin, Andrew L.

Publication type:

Article

Rearrangements in the multiverse.

Published in:: Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 290, doi. 10.1107/S2052520622000592
Publication type:: Article

Bone hierarchical structure: spatial variation across length scales.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 305, doi. 10.1107/S2052520622001524

By:

Wittig, Nina K.;
Birkedal, Henrik

Publication type:

Article

Preliminary observations of the interplay of radiation damage with spin crossover.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 392, doi. 10.1107/S205252062200467X

By:

Chernyshov, Dmitry;
Dyadkin, Vadim;
Törnroos, Karl Wilhelm

Publication type:

Article

Low‐frequency lattice vibrations from atomic displacement parameters of α‐FOX‐7, a high energy density material.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 376, doi. 10.1107/S2052520622002700

By:

Aree, Thammarat;
McMonagle, Charles J.;
Michalchuk, Adam A. L.;
Chernyshov, Dmitry

Publication type:

Article

Temperature‐dependent crystal structure investigation of 4f hybridized thermoelectric clathrate Ba8–xCexAuySi46–y.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 359, doi. 10.1107/S205252062101310X

By:

Sandemann, Jonas;
Reardon, Hazel;
Brummerstedt Iversen, Bo

Publication type:

Article

Remarks on X‐ray constrained/restrained wavefunction fitting.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 298, doi. 10.1107/S2052520622004164

By:

Bürgi, Hans-Beat;
Genoni, Alessandro

Publication type:

Article

X‐ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 312, doi. 10.1107/S2052520622004097

By:

Davidson, Max L.;
Grabowsky, Simon;
Jayatilaka, Dylan

Publication type:

Article

Dynamics and disorder: on the stability of pyrazinamide polymorphs.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 416, doi. 10.1107/S2052520622004577

By:

Hoser, Anna Agnieszka;
Rekis, Toms;
Madsen, Anders Østergaard

Publication type:

Article

X‐ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α‐oxalic acid dihydrate.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 397, doi. 10.1107/S2052520622004103

By:

Davidson, Max L.;
Grabowsky, Simon;
Jayatilaka, Dylan

Publication type:

Article

Crystal structures.

Published in:: Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 283, doi. 10.1107/S205252062200292X
Publication type:: Article

Mesocrystalline structure and mechanical properties of biogenic calcite from sea urchin spine.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 356, doi. 10.1107/S2052520622000634

By:

Cölfen, Helmut;
Bürgi, Hans-Beat;
Chernyshov, Dmitry;
Stekiel, Michal;
Chumakova, Aleksandra;
Bosak, Alexei;
Wehinger, Björn;
Winkler, Bjoern

Publication type:

Article

Metastable disordered phase in flash‐frozen Prussian Blue analogues.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 369, doi. 10.1107/S2052520622001275

By:

Kholina, Yevheniia;
Dössegger, Janine;
Weber, Mads C.;
Simonov, Arkadiy

Publication type:

Article

Obtaining diffuse scattering patterns from computer simulations – a retrospective.

Published in:: Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 344, doi. 10.1107/S2052520621012865
Publication type:: Article

Dynamic simulation of orientational disorder in organic crystals: methyl groups, trifluoromethyl groups and whole molecules.

Published in:: Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 333, doi. 10.1107/S2052520621012191
Publication type:: Article

Collaboration with Hans‐Beat Bürgi: crystallography at Bern and Lausanne.

Published in:: Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 292, doi. 10.1107/S2052520622000646
Publication type:: Article

Structure correlation and dynamics in crystals – a tribute to Hans‐Beat Bürgi.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 3, p. 281, doi. 10.1107/S2052520622005248

By:

Grabowsky, Simon;
Spackman, Mark A.

Publication type:

Article

Works matching IS 20525192 AND DT 2022 AND VI 78 AND IP 3

Molecular structures of two copper complexes with the pharmaceuticals norfloxacin and tinidazole, when powder X‐ray diffraction assists multi‐domain single‐crystal X‐ray diffraction.

Exploring new belousovite‐related zinc and cadmium alkali sulfate halides: synthesis and structural variability.

Synthesis and investigation of the thermal properties of [Co(NH<sub>3</sub>)<sub>6</sub>][Co(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]·3H<sub>2</sub>O and [Ir(NH<sub>3</sub>)<sub>6</sub>][Ir(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>].

Crystal structure, absolute configuration and characteristic temperatures of SmFe<sub>3</sub>(BO<sub>3</sub>)<sub>4</sub> in the temperature range 11–400 K.

Ab initio simulations of α‐ and β‐ammonium carbamate (NH<sub>4</sub>·NH<sub>2</sub>CO<sub>2</sub>), and the thermal expansivity of deuterated α‐ammonium carbamate from 4.2 to 180 K by neutron powder diffraction.

Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals.

Solid‐state multinuclear magnetic resonance and X‐ray crystallographic investigation of the phosphorus…iodine halogen bond in a bis(dicyclohexylphenylphosphine)(1,6‐diiodoperfluorohexane) cocrystal.

Single‐crystal‐to‐single‐crystal phase transition of 18β‐glycyrrhetinic acid isopropyl ester.

N‐Iodosaccharin–pyridine co‐crystal system under pressure: experimental evidence of reversible twinning.

Structural properties of defective (CH<sub>3</sub>NH<sub>3</sub>)<sub>2</sub>Cu(Cl<sub>1–x</sub>Br<sub>x</sub>)<sub>4</sub> compounds.

Defects in hafnium‐doped lutetium oxide and the corresponding electron traps: a meta‐generalized gradient approximation study.

Synthesis, structural and electrochemical properties of a new family of amino‐acid‐based coordination complexes.

Polymorphic transition due to grinding: the case of 3‐[1‐(tert‐butoxycarbonyl)azetidin‐3‐yl]‐1,2‐oxazole‐4‐carboxylic acid.

A modulated structure derived from the XA‐type Mn<sub>2</sub>RuSn Heusler compound.

Hans‐Beat Bürgi in Strasbourg – the story of an encounter.

Interplay of thermal diffuse scattering and correlated compositional disorder in KCl<sub>1–x</sub>Br<sub>x</sub>.

Rearrangements in the multiverse.

Bone hierarchical structure: spatial variation across length scales.

Preliminary observations of the interplay of radiation damage with spin crossover.

Low‐frequency lattice vibrations from atomic displacement parameters of α‐FOX‐7, a high energy density material.

Temperature‐dependent crystal structure investigation of 4f hybridized thermoelectric clathrate Ba<sub>8–x</sub>Ce<sub>x</sub>Au<sub>y</sub>Si<sub>46–y</sub>.

Remarks on X‐ray constrained/restrained wavefunction fitting.

X‐ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review.

Dynamics and disorder: on the stability of pyrazinamide polymorphs.

X‐ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α‐oxalic acid dihydrate.

Crystal structures.

Mesocrystalline structure and mechanical properties of biogenic calcite from sea urchin spine.

Metastable disordered phase in flash‐frozen Prussian Blue analogues.

Obtaining diffuse scattering patterns from computer simulations – a retrospective.

Dynamic simulation of orientational disorder in organic crystals: methyl groups, trifluoromethyl groups and whole molecules.

Collaboration with Hans‐Beat Bürgi: crystallography at Bern and Lausanne.

Structure correlation and dynamics in crystals – a tribute to Hans‐Beat Bürgi.