publCIF: a complete crystal structure publishing environment for authors

Abstract

Microsymposia the subperiodic layer and rod groups (International Tables for Crystallography, Vol. E: Subperiodic groups) and their maximal subgroups. The symmetry information has been stored in XML and provisional CIF formats. For the extension of the existing CIF-core dictionary a list of data names has been developed which refer to the specific requirements of the subgroups and supergroups of space groups [2] and subperiodic groups. The accompanying software is divided into several shells according to its complexity and proximity to the information contained in the database core. Symmetry data as generators and general positions, Wyckoff-position data and maximal subgroups of space and subperiodic groups are retrieved directly from the databases by simple tools. There are a number of online applications for problems involving group-subgroup relations between space groups: subgroups and supergroups of space groups, graphs of maximal subgroups for an arbitrary group-subgroup pair, Wyckoff-position splitting schemes for group-subgroup pairs, etc. More specialized crystallographic software is also available and is distributed according to different topics: representation theory, solidstate physics and crystal chemistry applications. [1] Aroyo, M.I et al. Z. Kristallogr. 221 (2006) 15.

(6R)-2-tert-Butyl-6-[(4R,5S)-3-isopropyl-4-methyl-5-phenyloxazolidin-2-yl]phenol

“…Data collection: APEX2 (Bruker, 2008); cell refinement: APEX2 and SAINT (Bruker, 2008); data reduction: SAINT; program(s) used to solve structure: SIR2004 (Burla et al, 2005); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al, 2008); software used to prepare material for publication: WinGX (Farrugia, 1999) and publCIF (McMahon & Westrip, 2008).…”

(6S)-2-tert-Butyl-6-[(4S,5R)-3,4-dimethyl-5-phenyloxazolidin-2-yl]phenol

“…Data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT; program(s) used to solve structure: SIR2004 (Burla et al, 2005); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999), publCIF (McMahon & Westrip, 2008) and Mercury (Macrae et al, 2008).…”

(5S,6R)-5-Methyl-6-phenyl-4-propyl-1,3,4-oxadiazinane-2-thione

“…Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SIR2004 (Burla et al, 2005); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al, 2008); software used to prepare material for publication: WinGX (Farrugia, 1999) and publCIF (McMahon & Westrip, 2008).…”