Crystallography Open Database

Information card for entry 7100050

Preview

Coordinates	7100050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C109 H111 Cl6 N14 O6 P Zn3
Calculated formula	C109 H111 Cl6 N14 O6 P Zn3
SMILES	[Zn]123(Oc4c(cccc4C=[N]2c2cc(Cl)c(Cl)cc2[N]3=Cc2cccc(c2O1)C(C)(C)C)C(C)(C)C)[n]1ccc(P(c2cc[n]([Zn]345Oc6c(cccc6C=[N]4c4cc(Cl)c(Cl)cc4[N]5=Cc4cccc(c4O3)C(C)(C)C)C(C)(C)C)cc2)c2cc[n]([Zn]345Oc6c(cccc6C=[N]4c4cc(Cl)c(Cl)cc4[N]5=Cc4cccc(c4O3)C(C)(C)C)C(C)(C)C)cc2)cc1.N#CC.N#CC.N#CC.N#CC.N#CC
Title of publication	Encapsulated Transition Metal Catalysts Comprising Peripheral Zn(II)salen Building Blocks: Template-Controlled Reactivity and Selectivity in Hydroformylation Catalysis
Authors of publication	J. Reek; Arjan W. Kleij; Martin Lutz; Anthony L. Spek; van Leeuwen,Piet W.N.M
Journal of publication	Chemical Communications
Year of publication	2005
a	14.4818 ± 0.0003 Å
b	17.0579 ± 0.0003 Å
c	23.2334 ± 0.0004 Å
α	78.2385 ± 0.0006°
β	87.6536 ± 0.0006°
γ	71.2122 ± 0.0009°
Cell volume	5317.55 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7100050.cif
277873	2022-09-15	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	7100050.cif
277872	2022-09-15	cif/ Reordered data items using the 'cif_filter' program to ensure that future changes to the file result in a minimal number of modified lines.	7100050.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7100050.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7100050.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7100050.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7100050.cif
14	2008-01-13	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7100050.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7100050.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7100050.cif