Crystallography Open Database

Information card for entry 7107327

Preview

Coordinates	7107327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H59 I Mo N Na O7 P2
Calculated formula	C32 H59 I Mo N Na O7 P2
SMILES	c12c3cccc1O[P](C(C)(C)C)(C(C)(C)C)[Mo]2(I)(#[N][Na]1245[O]6CC[O]1CC[O]5CC[O]4CC[O]2CC6)[P](O3)(C(C)(C)C)C(C)(C)C
Title of publication	Cleavage of dinitrogen to yield a (t-BuPOCOP)molybdenum(IV) nitride
Authors of publication	Travis Hebden; Richard Schrock; Michael Takase; Peter Mueller
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	1851
a	11.1382 ± 0.0009 Å
b	18.3038 ± 0.0015 Å
c	19.6708 ± 0.0016 Å
α	90°
β	90.287 ± 0.002°
γ	90°
Cell volume	4010.3 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
180177 (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 7/10/73.	7107327.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.	7107327.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107327.cif
32076	2012-01-31	../uploads/cif-deposit/cod/cif Adding structures of 7107327, 7107328 via cif-deposit CGI script.	7107327.cif