Crystallography Open Database

Information card for entry 7109474

Preview

Coordinates	7109474.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis[2,6-bis(5-methylpyrazol-3-yl)pyridine]iron(II) diperchlorate nitromethane (1/0.83) diethyl ether (0.33) solvate
Formula	C28.17 H31.83 Cl2 Fe N10.83 O10
Calculated formula	C28.1667 H31.8333 Cl2 Fe N10.8333 O10
Title of publication	Isostructural Salts of the Same Complex Showing Contrasting Thermal Spin-Crossover Mediated by Multiple Phase Changes
Authors of publication	Thomas D. Roberts; Marc A. Little; Floriana Tuna; Colin A. Kilner; Malcolm A. Halcrow
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	6280
a	13.1968 ± 0.0007 Å
b	20.4571 ± 0.0012 Å
c	20.6896 ± 0.0012 Å
α	86.131 ± 0.002°
β	75.642 ± 0.002°
γ	81.923 ± 0.002°
Cell volume	5354.3 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.2227
Weighted residual factors for all reflections included in the refinement	0.2363
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180198 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/94.	7109474.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7109474.cif
86353	2013-06-21	cif/ Adding structures of 7109472, 7109473, 7109474 via cif-deposit CGI script.	7109474.cif