文献检索文档翻译深度研究
Suppr Zotero 插件Zotero 插件
邀请有礼套餐&价格历史记录

新学期,新优惠

限时优惠:9月1日-9月22日

30天高级会员仅需29元

1天体验卡首发特惠仅需5.99元

了解详情
不再提醒
插件&应用
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
高级版
套餐订阅购买积分包
AI 工具
文献检索文档翻译深度研究
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利:CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2025

A short history of SHELX.

作者信息

Sheldrick George M

机构信息

Department of Structural Chemistry, University of Goettingen, Tammannstrasse 4, D-37077 Goettingen, Germany.

出版信息

Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.


DOI:10.1107/S0108767307043930
PMID:18156677
Abstract

An account is given of the development of the SHELX system of computer programs from SHELX-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in SHELX, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long. SHELXL is the most widely used program for small-molecule refinement and SHELXS and SHELXD are often employed for structure solution despite the availability of objectively superior programs. SHELXL also finds a niche for the refinement of macromolecules against high-resolution or twinned data; SHELXPRO acts as an interface for macromolecular applications. SHELXC, SHELXD and SHELXE are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for high-throughput phasing. This paper could serve as a general literature citation when one or more of the open-source SHELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.

摘要

相似文献

[1]
A short history of SHELX.

Acta Crystallogr A. 2008-1

[2]
Extending molecular-replacement solutions with SHELXE.

Acta Crystallogr D Biol Crystallogr. 2013-11

[3]
Experimental Phasing: Substructure Solution and Density Modification as Implemented in SHELX.

Methods Mol Biol. 2017

[4]
: bridging the gap between small-molecule and macromolecular refinement.

J Appl Crystallogr. 2019-5-14

[5]
Experimental phasing with SHELXC/D/E: combining chain tracing with density modification.

Acta Crystallogr D Biol Crystallogr. 2010-4

[6]
An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features.

Acta Crystallogr D Struct Biol. 2018-2-1

[7]
Crystal structure refinement with SHELXL.

Acta Crystallogr C Struct Chem. 2015-1

[8]
Substructure solution with SHELXD.

Acta Crystallogr D Biol Crystallogr. 2002-10

[9]
The Quick and the Dead: A Guide to Fast Phasing of Small Ribozyme and Riboswitch Crystal Structures.

Methods Mol Biol. 2016

[10]
: a graphical user interface for , and .

J Appl Crystallogr. 2023-9-5

引用本文的文献

[1]
Crystal structure and Hirshfeld surface analysis of 5-(3-nitro-1-pyrazol-4-yl)-1-tetra-zole.

Acta Crystallogr E Crystallogr Commun. 2025-8-21

[2]
Crystal structure and Hirshfeld surface analysis of a supra-molecular aggregate of 4-formyl-,-di-methyl-anilinium bromide with tetra-bromomethane.

Acta Crystallogr E Crystallogr Commun. 2025-8-7

[3]
Bis[1,2-bis-(4-fluoro-phen-yl)ethyl-ene-1,2-di-thiol-ato(1-)]nickel(II).

Acta Crystallogr E Crystallogr Commun. 2025-8-27

[4]
Synthesis, crystal structure and Hirshfeld surface analysis of ethyl ()-2-cyano-3-[5-(4-ethyl-phen-yl)isoxazol-3-yl]prop-2-enoate.

Acta Crystallogr E Crystallogr Commun. 2025-8-19

[5]
Crystal structure and Hirshfeld surface analysis of 4-bromo-6-phenyl-6,7-di-hydro-5-furo[2,3-]isoindol-5-one.

Acta Crystallogr E Crystallogr Commun. 2025-8-15

[6]
Di-μ-hydroxido-bis-[iodido-diphenyl-tin(IV)]-1,3-di-methyl-imidazolidin-2-one (1/2).

IUCrdata. 2025-8-21

[7]
Ligand triplet energy escape in lanthanide complexes for developing luminescent molecular thermometers.

Commun Chem. 2025-9-1

[8]
Stereoselective Synthesis of Axially Chiral 5,5'-Linked -1-Arylisochromans with Antibacterial Activity.

Int J Mol Sci. 2025-8-12

[9]
Capturing carbon monoxide-Accessing bis(boryl)ketones through direct B-B bond carbonylation.

Sci Adv. 2025-8-29

[10]
Light-mediated CO release from a tricarbonyl manganese(i) complex with a bidentate quinoxaline ligand.

RSC Adv. 2025-8-12

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

推荐工具

医学文档翻译智能文献检索