ACTA CRYSTALLOGRAPHICA SECTION C: STRUCTURAL CHEMISTRY 正在继续向期刊转型，该期刊发表具有结构内容的激动人心的科学，特别是与化学科学相关的重要成果。 C 部分是快速发表文章的首选期刊，这些文章突出了通过确定、计算或分析除大分子结构之外的任何类型的结构所促进的有趣研究。特别欢迎强调科学和研究成果的文章。鼓励作者在他们的论文中纳入主流科学，从而产生具有实质性科学全面贡献的手稿，吸引广泛的读者群体并提高作者的知名度。

The journal "Acta crystallographica. Section C, Structural chemistry" is dedicated to publishing exciting scientific research with structural content, particularly significant findings related to the chemical sciences. Section C is the preferred journal for rapid publication of articles that highlight interesting research facilitated by the determination, calculation, or analysis of various types of structures, beyond just macromolecular structures. Articles emphasizing scientific and research outcomes are especially welcome. Authors are encouraged to incorporate mainstream science into their papers to produce manuscripts that make substantial scientific contributions, attract a broad readership, and enhance the visibility of the authors.

《Acta crystallographica. Section C, Structural chemistry》期刊致力于发表与结构相关的激动人心的科学研究，特别是与化学科学相关的重要成果。C部分是快速发表文章的首选期刊，欢迎那些通过确定、计算或分析各种结构（不仅限于大分子结构）所促进的有趣研究。期刊特别鼓励强调科学和研究成果的文章，作者在论文中应纳入主流科学，以产生具有实质性科学贡献的手稿，从而吸引广泛的读者群体并提高作者的知名度。

Acta crystallographica. Section C, Structural chemistry

The molecular crystals of monomeric and dimeric pyrazole complexes were prepared via one-pot syntheses. These are dichloridobis(3,5-dimethyl-1 H -pyrazole-κ N 1 )cobalt/zinc(0.2/0.8), [Co 0.20 Zn 0.80 Cl 2 (C 5 H 8 N 2 ) 2 ] or [Co 0.2 Zn 0.8 Cl 2 (3,5-dmp) 2 ] ( 1 ), and bis(μ-3,5-dimethyl-1 H -pyrazole)-κ 2 N 1 : N 2 ;κ 2 N 2 : N 1 -bis[bromido/chlorido(0.7/0.3)bis(3,5-dimethyl-1 H -pyrazole-κ N 1 )cobalt/zinc(0.1/0.9)], [Co 0.20 Zn 1.80 Br 1.40 Cl 0.60 (C 5 H 7 N 2 ) 2 (C 5 H 8 N 2 ) 2 ] or [Co 0.1 Zn 0.9 Br 0.7 Cl 0.3 (μ-3,5-dmp)(3,5-dmp)] 2 ( 2 ). The isolated complexes contain 3,5-dimethylpyrazole (3,5-dmp) ligands formed in situ from the decomposition of 1-hydroxymethyl-3,5-dimethylpyrazole. In both isolated complexes, some positional disorder is observed at the metal ions and halogen ligands. The molecular crystals of 1 and 2 are centrosymmetric, with the space groups C 2/ c and P -1, respectively. Additionally, in the dinuclear complex, the pyrazole ring has a bridging coordination function with respect to the metal ions. Both complexes have good biological activities against cancer cells. The results of an in vitro cytotoxicity study indicated that compounds 1 and 2 showed significant cytotoxicity for cancer cell lines, including hepatic (HepG2 cells), lung (A549 cells) and colon cancer cells (SW 480 and SW 620). Based on the calculated IC 50 values against human cancer cell lines, it was found that both complexes demonstrated potent antiproliferative activity combined with great selectivity towards cancer cells. Complex 2 was a more effective cytotoxic agent which, at the same time, exhibited high cytocompatibility. The obtained data are very encouraging and could be useful for anticancer drug discovery.

Anna Adach

Małgorzata Tyszka-Czochara

Marek Daszkiewicz

Acta Crystallographica Section C Structural Chemistry

An efficient one-pot synthesis of pyrazole complexes formed in situ: synthesis, crystal structure, Hirshfeld surface analysis and in vitro biological properties

高效一锅法合成吡唑配合物：合成、晶体结构、Hirshfeld表面分析及体外生物活性

In recent years, molecular-based ferroelectric materials have attracted widespread research interest due to their excellent performance. Among them, host-guest-type crown ether inclusion compounds composed of organic ammonium cations, crown ether molecules and corresponding anions have become a star component in the design of molecular-based ferroelectric materials because they are prone to order-disorder phase transitions. Many anions have been studied extensively as counter-ions, such as bis(trifluoromethanesulfonyl)amidate (TFSA

Yao Zhang

Yan-Juan Wang

Yuan-Yuan Tang

Xiao-Gang Chen

Crown ether inclusion compound 3,4-difluoroanilinium di(methanesulfonyl)amidate–18-crown-6 (1/1) clathrate

冠醚包合物 3,4-二氟苯胺双(甲磺酰)酰胺–18-冠-6 (1/1) 笼形化合物

Prompted by visionary political leaders and a flowering economy, the University of La Plata was founded in 1905, the third Argentinian university after the Universities of Cordoba (1613) and Buenos Aires (1821). Differing from the older universities, more prone to professional formation, the new university was oriented towards teaching and scientific research following western European academic tradition. Along with the university was created the Institute of Physics, the first of its kind in Latin America. To pursue the foundational plan, the university recruited distinguished German physicists, some of whom became the first directors. From the start, the institute became acquainted with Röntgen rays, their generation and use, initially for radiographic images and later in occasional diffraction studies. The first dedicated crystallographic X-ray diffraction laboratory was set up in the early 1970s, when it solved the first molecular structures. Soon the fascination brought about by a methodology that afforded the visualization of atoms, molecules and crystals lured the local and national physical chemistry communities. In close partnership with an equally oriented laboratory at the University of Sao Paulo, Brazil, and in collaboration with several physical chemistry laboratories from Argentina and the Latin American region, and also from Europe, we undertook studies on the crystal structures and physicochemical and spectroscopic properties of a wide range of materials, including inorganic, organic, bioinorganic, metal–organic, organic–metal, supramolecular, pharmaceutical, organic minerals and liquid crystals. The present essay is a personal account of the origin and development of structural X-ray crystallography at the University of La Plata and its impact on the scientific research of Argentina and Latin America.

Oscar Enrique Piro

A personal account of the history of X-ray crystallography at the University of La Plata, Argentina

阿根廷拉普拉塔大学X射线晶体学历史的个人记述

Three new thiosemicarbazide derivatives are described in terms of synthesis, structure and biological activity. N ′-(Morpholine-4-carbonothioyl)-4-(4-phenylpiperazin-1-yl)picolinohydrazonamide 2-methyltetrahydrofuran hemisolvate, 2C 21 H 27 N 7 OS·C 5 H 10 O, 1 , determined at 100 K, has orthorhombic ( Pca 2 1 ) symmetry and exhibits disorder. 4-(4-Phenylpiperazin-1-yl)- N ′-(piperidine-1-carbonothioyl)picolinohydrazonamide–dimethylformamide–water (1/1/0.285), C 22 H 29 N 7 S·C 3 H 7 NO·0.285H 2 O, 2 , determined at 100 K, has monoclinic ( P 2 1 / c ) symmetry. 4-(4-Phenylpiperazin-1-yl)- N ′-(pyrrolidine-1-carbonothioyl)picolinohydrazonamide, C 21 H 27 N 7 S, 3 , determined at 100 K, has triclinic ( P 1 ) symmetry and exhibits disorder. Compounds 1 and 2 contain solvent molecules in their structure. All three studied compounds adopt the zwitterionic form and were tested for their microbiological activity on a model panel of Gram-positive and Gram-negative bacteria, as well as selected yeasts.

Jarosław Sukiennik

Andrzej Olczak

Katarzyna Gobis

Izabela Korona-Głowniak

Katarzyna Suśniak

Andrzej Fruziński

Małgorzata Szczesio

Synthesis, structure and biological activity of new picolinohydrazonamide derivatives

吡啶羟肟酰胺衍生物的合成、结构及生物活性研究

The DIALS package provides a set of tools for crystallographic data processing. The open-source nature of the project, and a flexible interface in which individual command-line programs each have a dedicated job, have enabled the adaptation of DIALS to a wide range of experiment types, including electron diffraction. Here we present detailed instructions for the use of DIALS to process chemical crystallography diffraction data from continuous rotation electron diffraction experiments. We demonstrate processing and structure solution from three different samples from three different instruments, including two commercial instruments dedicated to electron diffraction. Each instrument has a pixel array detector, allowing low-noise data to be obtained, resulting in high quality structures. Various new features were added to DIALS to simplify the workflow for these use cases. These are described in detail, along with useful program options for electron diffraction work.

Angelina Vypritskaia

Xiaodong Zou

Taimin Yang

David Geoffrey Waterman

How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors

如何使用DIALS处理来自像素阵列探测器的化学晶体学三维电子衍射旋转数据

Methyl prop-2-ynoate (C 4 H 4 O 2 ) was investigated in the binary superacidic system HF/ M F 5 ( M = Sb or As) and dimethyl fumarate (C 6 H 8 O 4 ) in the superacidic system HF/SbF 5 , as well as HF/BF 3 . The starting materials methyl prop-2-ynoate and dimethyl fumarate were crystallized, the former for the first time. The protonated species of these esters, namely, (1-methoxyprop-2-yn-1-ylidene)oxidanium hexafluoroarsenate, C 4 H 5 O 2 + AsF 6 − , 1,4-dimethoxy-4-oxobut-2-en-1-ylidene]oxidanium tetrafluoroborate bis(hydrogen fluoride), C 6 H 9 O 4 + BF 4 − 2HF, and hemi{[1,4-dimethoxy-4-oxidaniumylidenebut-2-en-1-ylidene]oxidanium} undecafluorodiantimonate, 0.5C 6 H 10 O 4 2+ Sb 2 F 11 − , were characterized by single-crystal X-ray diffraction and Raman spectroscopy. The protonated species were recrystallized from anhydrous hydrogen fluoride. In the solid state of the monoprotonated species of methyl prop-2-ynoate and the diprotonated species of dimethyl fumarate, strong intramolecular O—H...F hydrogen bonds build a three-dimensional network. The monoprotonated species of dimethyl fumarate builds chains by strong O—H...O hydrogen bonds between the cations.

Dirk Hollenwäger

Valentin Bockmair

Andreas J. Kornath

The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species

甲基丙炔酸酯、富马酸二甲酯及其质子化物种的晶体结构

Abbreviation	Acta Crystallogr C
Journal Impact	0.73
Quartiles(Global)	CRYSTALLOGRAPHY(Q3)

ISSN	2053-2296
h-index	23

Publication Information	Publisher: John Wiley & Sons Inc.，Publishing cycle: ，Journal Type: journal，Open Access Journals: No
Basic data	Year of publication: 2014，Proportion of original research papers: 100.00%，Self Citation Rate:28.60%， Gold OA Rate: 21.48%

Acta crystallographica. Section C, Structural chemistry

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An efficient one-pot synthesis of pyrazole complexes formed in situ: synthesis, crystal structure, Hirshfeld surface analysis and in vitro biological properties

Crown ether inclusion compound 3,4-difluoroanilinium di(methanesulfonyl)amidate–18-crown-6 (1/1) clathrate

A personal account of the history of X-ray crystallography at the University of La Plata, Argentina

Synthesis, structure and biological activity of new picolinohydrazonamide derivatives

How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors

Crown ether inclusion compound 3,4-difluoroanilinium di(methanesulfonyl)amidate–18-crown-6 (1/1) clathrate

The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species

A personal account of the history of X-ray crystallography at the University of La Plata, Argentina

Synthesis, structure and biological activity of new picolinohydrazonamide derivatives

How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors