Zeitschrift: Acta Crystallographica Section B

2021

Laniel, Dominique ; Binck, Jannes ; Winkler, Björn ; Vogel, Sebastian ; Fedotenko, Timofey ; Chariton, Stella ; Prakapenka, Vitali ; Milman, Victor ; Schnick, Wolfgang ; Dubrovinsky, Leonid ; Dubrovinskaia, Natalia:
Synthesis, crystal structure and structure-property relations of strontium orthocarbonate, Sr₂CO₄.
In: Acta Crystallographica Section B. Bd. 77 (2021) Heft 1 . - S. 131-137.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052520620016650

2020

Vénosová, Barbora ; Koziskova, Julia ; Kožíšek, Jozef ; Herich, Peter ; Lušpai, Karol ; Petricek, Vaclav ; Hartung, Jens ; Müller, Mike ; Hübschle, Christian B. ; van Smaalen, Sander ; Bucinsky, Lukas:
Charge density of 4-methyl-3-[(tetra­hydro-2H-pyran-2-yl)­­oxy]thia­zole-2(3H)-thione : A comprehensive multipole refinement, maximum entropy method and density functional theory study.
In: Acta Crystallographica Section B. Bd. 76 (2020) Heft 3 . - S. 450-468.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052520620005533

Rekis, Toms ; Schönleber, Andreas ; van Smaalen, Sander:
On the puzzling case of sodium saccharinate 1.875-hydrate : structure description in (3+1)-dimensional superspace.
In: Acta Crystallographica Section B. Bd. 76 (2020) Heft 1 . - S. 18-27.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052520619014938

2018

Aksenov, Sergey M. ; Bykova, Elena ; Rastsvetaeva, Ramiza K. ; Chukanov, Nikita V. ; Makarova, Irina P. ; Hanfland, Michael ; Dubrovinsky, Leonid:
Microporous crystal structure of labuntsovite-Fe and high-pressure behavior up to 23 GPa.
In: Acta Crystallographica Section B. Bd. 74 (2018) Heft 1 . - S. 1-11.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S205252061700498X

2017

Noohinejad, Leila ; van Smaalen, Sander ; Petricek, Vaclav ; Schönleber, Andreas:
Incommensurately modulated structure of morpholinium tetrafluoroborate and configurational versus chemical entropies at the incommensurate and lock-in phase transitions.
In: Acta Crystallographica Section B. Bd. 73 (2017) Heft 5 . - S. 836-843.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052520617009398

2016

Reilly, Anthony M. ; Cooper, Richard I. ; Adjiman, Claire S. ; Bhattacharya, Saswata ; Boese, A. Daniel ; Brandenburg, Jan Gerit ; Bygrave, Peter J. ; Bylsma, Rita ; Campbell, Josh E. ; Car, Roberto ; Case, D. H. ; Chadha, R. ; Cole, J. C. ; Cosburn, K. ; Cuppen, H. M. ; Curtis, Farren S. ; Day, G. M. ; DiStasio Jr., R. A. ; Dzyabchenko, A. ; van Eijck, B. P. ; Elking, D. M. ; van den Ende, J. A. ; Facelli, J. C. ; Ferraro, M. B. ; Fusti-Molnar, L. ; Gatsiou, C.-A. ; Gee, T. S. ; de Gelder, R. ; Ghiringhelli, L. M. ; Goto, H. ; Grimme, S. ; Guo, R. ; Hofmann, D. W. M. ; Hoja, J. ; Hylton, R. K. ; Iuzzolino, L. ; Jankiewicz, W. ; de Jong, D. T. ; Kendrick, J. ; de Klerk, N. J. J. ; Ko, H.-Y. ; Kuleshova, L. N. ; Li, X. ; Lohani, S. ; Leusen, F. J. J. ; Lund, A. M. ; Lv, J. ; Ma, Y. ; Marom, Noa ; Masunov, A. E. ; McCabe, P. ; McMahon, D. P. ; Meekes, H. ; Metz, M. P. ; Misquitta, A. J. ; Mohamed, S. ; Monserrat, B. ; Needs, R. J. ; Neumann, M. A. ; Nyman, J. ; Obata, S. ; Oberhofer, Harald ; Oganov, A. R. ; Orendt, A. M. ; Pagola, G. I. ; Pantelides, C. C. ; Pickard, C. J. ; Podeszwa, R. ; Price, L. S. ; Price, S. L. ; Pulido, A. ; Read, M. G. ; Reuter, K. ; Schneider, Elia ; Schober, C. ; Shields, G. P. ; Singh, P. ; Sugden, I. J. ; Szalewicz, K. ; Taylor, C. R. ; Tkatchenko, Alexandre ; Tuckerman, M. E. ; Vacarro, F. ; Vasileiadis, M. ; Vazquez-Mayagoitia, A. ; Vogt, L. ; Wang, Y. ; Watson, R. E. ; de Wijs, G. A. ; Yang, J. ; Zhu, Q. ; Groom, C. R.:
Report on the sixth blind test of organic crystal structure prediction methods.
In: Acta Crystallographica Section B. Bd. 72 (2016) Heft 4 . - S. 439-459.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052520616007447

Dey, Somnath ; Schönleber, Andreas ; Mondal, Swastik ; Prathapa, Siriyara Jagannatha ; van Smaalen, Sander ; Larsen, Finn Krebs:
The Z' = 12 superstructure of [Lambda]-cobalt(III) sepulchrate trinitrate governed by C-H...O hydrogen bonds.
In: Acta Crystallographica Section B. Bd. 72 (2016) Heft 3 . - S. 372-380.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052520616005503

2015

Noohinejad, Leila ; Mondal, Swastik ; Ali, Sk Imran ; Dey, Somnath ; van Smaalen, Sander ; Schönleber, Andreas:
Resonance-stabilized partial proton transfer in hydrogen bonds of incommensurate phenazine-chloranilic acid.
In: Acta Crystallographica Section B. Bd. 71 (2015) . - S. 228-234.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052520615004084

Bianchini, Matteo ; Fauth, François ; Suard, Emmanuelle ; Leriche, Jean-Bernard ; Masquelier, Christian ; Croguennec, Laurence:
Spinel materials for Li-ion batteries : new insights obtained by operando neutron and synchrotron X-ray diffraction.
In: Acta Crystallographica Section B. Bd. 71 (2015) Heft 6 . - S. 688-701.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052520615017199

2014

Schönleber, Andreas ; van Smaalen, Sander ; Weiss, Hans-Christoph ; Kesel, Andreas J.:
N—H⋅sO and C—H⋅sF hydrogen bonds in the incommensurately modulated crystal structure of adamantan-1-ammonium 4-fluorobenzoate.
In: Acta Crystallographica Section B. Bd. 70 (2014) Heft 4 . - S. 652-659.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052520614007707

2013

Prathapa, Siriyara Jagannatha ; Mondal, Swastik ; van Smaalen, Sander:
Electron densities by the maximum entropy method (MEM) for various types of prior densities : a case study on three amino acids and a tripeptide.
In: Acta Crystallographica Section B. Bd. 69 (2013) Heft 2 . - S. 203-213.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052519213004879

Wölfel, Alexander ; Dorscht, Philipp ; Lichtenberg, Frank ; van Smaalen, Sander:
Anisotropic thermal expansion of Laₙ(Ti,Fe)ₙO₃ₙ₊₂ (n = 5 and 6).
In: Acta Crystallographica Section B. Bd. 69 (2013) Heft 2 . - S. 137-144.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052519213003126

Małecka, Magdalena ; Mondal, Swastik ; van Smaalen, Sander ; Paulmann, Carsten:
Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ⁵-benzo[e][1,2]oxaphosphinin-4-one.
In: Acta Crystallographica Section B. Bd. 69 (2013) Heft 6 . - S. 621-628.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052519213027267

2011

Li, Liang ; Wölfel, Andreas ; Mondal, Swastik ; Schreurs, Antoine M. M. ; Kroon-Batenburg, Loes M. J. ; van Smaalen, Sander ; Schönleber, Andreas:
Modulated anharmonic ADPs are intrinsic to aperiodic crystals : a case study on incommensurate Rb₂ZnCl₄.
In: Acta Crystallographica Section B. Bd. 67 (2011) Heft 3 . - S. 205-217.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768111013814

Friese, Karen ; Grzechnik, Andrzej ; Petricek, Vaclav ; van Smaalen, Sander ; Morgenroth, Wolfgang ; Schönleber, Andreas:
Modulated structure of nepheline.
In: Acta Crystallographica Section B. Bd. 67 (2011) Heft 1 . - S. 18-29.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768110050822

2010

Samy, Ali ; Dinnebier, Robert E. ; van Smaalen, Sander ; Jansen, Martin:
Maximum entropy method and charge flipping, a powerful combination to visualize the true nature of structural disorder from in situ X-ray powder diffraction data.
In: Acta Crystallographica Section B. Bd. 66 (2010) Heft 2 . - S. 184-195.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768109052616

Li, Liang ; Schönleber, Andreas ; van Smaalen, Sander:
Modulation functions of incommensurately modulated Cr₂P₂O₇ studied by the maximum entropy method (MEM).
In: Acta Crystallographica Section B. Bd. 66 (2010) Heft 2 . - S. 130-140.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768110003393

Nuss, Jürgen ; Pfeiffer, Steffen ; van Smaalen, Sander ; Jansen, Martin:
Structures of incommensurate and commensurate composite crystals RbₓMnO₂(x = 1.3711, 1.3636).
In: Acta Crystallographica Section B. Bd. 66 (2010) Heft 1 . - S. 27-33.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768109053312

2009

Wagner, Trixie ; Schönleber, Andreas:
A non-mathematical introduction to the superspace description of modulated structures.
In: Acta Crystallographica Section B. Bd. 65 (2009) Heft 3 . - S. 249-268.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768109015614

Netzel, Jeanette ; van Smaalen, Sander:
Topological properties of hydrogen bonds and covalent bonds from charge densities obtained by the maximum entropy method (MEM).
In: Acta Crystallographica Section B. Bd. 65 (2009) Heft 5 . - S. 624-638.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768109026767

2007

Hofmann, A. ; Kalinowski, R. ; Luger, P. ; van Smaalen, Sander:
Accurate charge density of the tripeptide Ala-Pro-Ala with the maximum entropy method (MEM): influence of dada resolution.
In: Acta Crystallographica Section B. Bd. 63 (2007) . - S. 633-643.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768107029655

Hofmann, Andreas ; Netzel, Jeanette ; van Smaalen, Sander:
Accurate charge density of trialanine : a comparison of the multipole formalism and the maximum entropy method (MEM).
In: Acta Crystallographica Section B. Bd. 63 (2007) Heft 2 . - S. 285-295.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768106052153

Tamazyan, Rafael ; van Smaalen, Sander:
Quantitative description of the tilt of distorted octahedra in \it ABX\sb 3 structures.
In: Acta Crystallographica Section B. Bd. 63 (2007) Heft 2 . - S. 190-200.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S010876810605244X

van Smaalen, Sander ; Dinnebier, Robert E. ; Sofin, Mikhail ; Jansen, Martin:
Structures of incommensurate and commensurate composite crystals NaₓCuO₂ (x = 1.58, 1.6, 1.62).
In: Acta Crystallographica Section B. Bd. 63 (2007) Heft 1 . - S. 17-25.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768106039462

Guevarra, Jonathan ; Schönleber, Andreas ; van Smaalen, Sander ; Lichtenberg, Frank:
Superspace description of the crystal structures of Caₙ(Nb,Ti)ₙO₃ₙ₊₂(n = 5 and 6).
In: Acta Crystallographica Section B. Bd. 63 (2007) Heft 2 . - S. 183-189.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768107002340

2004

Palatinus, Lukas ; Amami, Mongi ; van Smaalen, Sander:
Structure of incommensurate ammonium tetrafluoroberyllate studied by structure refinements and the maximum entropy method.
In: Acta Crystallographica Section B. Bd. 60 (2004) Heft 2 . - S. 127-137.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768104000874

2003

Wunschel, Markus ; Dinnebier, Robert E. ; Carlson, Stefan ; Bernatowicz, Piotr ; van Smaalen, Sander:
Influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals.
In: Acta Crystallographica Section B. Bd. 59 (2003) Heft 1 . - S. 60-71.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768102021791

Tamazyan, Rafael ; van Smaalen, Sander ; Vasilyeva, Inga Grigorevna ; Arnold, Heinrich:
Two-dimensionally modulated structure of the rare-earth polysulfide GdS 2-x (x = 0.18 ≃ 13/72).
In: Acta Crystallographica Section B. Bd. 59 (2003) Heft 6 . - S. 709-719.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768103022213

2002

Daniels, Peter ; Tamazyan, Rafael ; Kuntscher, Christine A. ; Dressel, Martin ; Lichtenberg, Frank ; van Smaalen, Sander:
The incommensurate modulation of the structure of Sr2Nb2O7.
In: Acta Crystallographica Section B. Bd. 58 (2002) Heft 6 . - S. 970-976.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S010876810201741X

Jobst, Andreas ; van Smaalen, Sander:
Intersubsystem chemical bonds in the misfit layer compounds (LaS)1.13TaS2 and (LaS)1.14NbS2.
In: Acta Crystallographica Section B. Bd. 58 (2002) Heft 2 . - S. 179-190.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768101019280

Dinnebier, Robert E. ; Bernatowicz, Piotr ; Helluy, Xavier ; Sebald, Angelika ; Wunschel, Markus ; Fitch, Andy ; van Smaalen, Sander:
Structure of compounds E(SnMe3)4 (E = Si, Ge) as seen by high-resolution X-ray powder diffraction and solid-state NMR.
In: Acta Crystallographica Section B. Bd. 58 (2002) Heft 1 . - S. 52-61.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768101016688

2001

Wunschel, Markus ; Dinnebier, Robert E. ; Carlson, Stefan ; van Smaalen, Sander:
Bulk modulus and non-uniform compression of Nb3Te4 and InxNb3Te4 (x < 1) channel compounds.
In: Acta Crystallographica Section B. Bd. 57 (2001) Heft 5 . - S. 665-672.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768101011685

Tedesco, Consiglia ; Dinnebier, Robert E. ; Olbrich, Falk ; van Smaalen, Sander:
Disordered crystal structure of pentamethylcyclopentadienylsodium as seen by high-resolution X-ray powder diffraction.
In: Acta Crystallographica Section B. Bd. 57 (2001) Heft 5 . - S. 673-679.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S010876810101237X

Bagautdinov, Bagautdin ; Jobst, Andreas ; Lüdecke, Jens ; van Smaalen, Sander:
Structural basis for the phase transitions of Cs2HgCl4.
In: Acta Crystallographica Section B. Bd. 57 (2001) Heft 3 . - S. 231-236.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768100020322

2000

Dinnebier, Robert E. ; Carlson, Stefan ; van Smaalen, Sander:
Bulk modulus and high-pressure crystal structures of tetrakis(trimethylsilyl)methane C[Si(CH3)3]4 determined by X-ray powder diffraction.
In: Acta Crystallographica Section B. Bd. 56 (2000) Heft 2 . - S. 310-316.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768199014044

1999

Dinnebier, Robert E. ; Schneider, Martin ; van Smaalen, Sander ; Olbrich, Falk ; Behrens, Ulrich:
Disorder determined by high-resolution powder diffraction : structure of pentamethylcyclopentadienyllithium.
In: Acta Crystallographica Section B. Bd. 55 (1999) . - S. 35-44.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768198007009

Bagautdinov, Bagautdin ; Pilz, Katrin ; Lüdecke, Jens ; van Smaalen, Sander:
Modulated structures of Cs₂HgCl₄ : the 5a superstructure at 185 K and the 3c superstructure at 176 K.
In: Acta Crystallographica Section B. Bd. 55 (1999) Heft 6 . - S. 886-895.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768199008071

Dinnebier, Robert E. ; Dollase, Wayne A. ; Helluy, Xavier ; Kümmerlen, Jörg ; Sebald, Angelika ; Schmidt, Martin U. ; Pagola, Silvina ; Stephens, Peter W. ; van Smaalen, Sander:
Order—disorder phenomena determined by high-resolution powder diffraction : the structures of tetrakis(trimethylsilyl)methane C[Si(CH₃)₃]₄ and tetrakis(trimethylsilyl)silane Si[Si(CH₃)₃]₄.
In: Acta Crystallographica Section B. Bd. 55 (1999) Heft 6 . - S. 1014-1029.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768199006126

1998

Bagautdinov, Bagautdin ; Lüdecke, Jens ; Schneider, Martin ; van Smaalen, Sander:
Disorder in the Crystal Structure of Cs₂HgCl₄ studied by the Maximum Entropy Method.
In: Acta Crystallographica Section B. Bd. 54 (1998) Heft 5 . - S. 626-634.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S010876819800233X

1997

Dinnebier, Robert E. ; Olbrich, Falk ; van Smaalen, Sander ; Stephens, Peter W.:
Ab Initio Structure Determination of Two Polymorphs of Cyclopentadienylrubidium in a Single Powder Pattern.
In: Acta Crystallographica Section B. Bd. 53 (1997) Heft 1 . - S. 153-158.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768196010555