publCIF: software for editing, validating and formatting crystallographic information files

Abstract

publCIFis an application designed for creating, editing and validating crystallographic information files (CIFs) that are used in journal publication. It validates syntax and dictionary-defined data attributes through internal routines, and also provides a web interface to thecheckCIFservice of the International Union of Crystallography (IUCr), which provides a full crystallographic analysis of the structural data. The graphical interface allows users to edit the CIF either in its `raw' ASCII form (using a text editor with context-sensitive data validation and input facilities) or as a formatted representation of a structure report (using a word-processing environment), as well asviaa number of convenience tools (e.g.spreadsheet representations of looped data). Beyond file and data validation,publCIFprovides access to resources to facilitate preparation of a structure report (e.g.databases of author details, experimental data, standard referencesetc., either distributed with the program or collected during its use), along with tools for reference parsing, spell checking, structure visualization and image management.publCIFwas commissioned by the IUCr, both as free software for authors and as a tool for in-house journal production; the tool for authors is described here. Binary distributions for Linux, MacOS and Windows operating systems are available.

[(η6-p-cymene)Ru(H2O)3]2+ binding capability of aminohydroxamates — A solution and solid state study

“…Publication material was prepared with the WINGX-suite [45] and publCIF [46] . In structure 2 the BF 4 -counter ion and the methyl groups of the i-Pr moiety of one of the p-cymene ligands are disordered over two positions with occupancy of ca.…”

Di-n-butyl{1-[1-(2-hydroxyphenyl)ethylidene]-5-[1-(2-oxidophenyl)ethylidene]thiocarbazonato-κ3O5,N5,S}tin(IV)

“…Data collection: APEX2 software (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2010 There are many crystallographic studies on metal derivatives of the Schiff bases derived by condensing salicyldehyde (and acetophenone) with semithiocarbazide (and thiocarbazide). 1,5-Bis(2-hydroxyacetophenone) thiocarbazone is a 'symmetrical′ ligand; however, in the title di-n-butyltin derivative (Scheme I, Fig.…”

4-(Dimethylamino)pyridinium tetrachlorido(quinoline-2-carboxylato-κ2N,O)stannate(IV)

“…Data collection: CrysAlis PRO (Agilent, 2010); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2010). We have recently synthesized some ammonium tetrachlorido(carboxylato)stannates; in a recent study, we reacted stannic chloride with pyridine-2-carboxylic acid and triethylamine to yield the chelated stannate salt (Najafi et al, 2011).…”