Crystallography Open Database

Information card for entry 4063121

Preview

Coordinates	4063121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H44 I2 N4 Zr
Calculated formula	C58 H44 I2 N4 Zr
SMILES	[Zr]12(I)(I)([n]3ccc4ccccc4c3c3c4ccccc4ccc3N1Cc1ccccc1)[n]1ccc3ccccc3c1c1c3ccccc3ccc1N2Cc1ccccc1.c1ccccc1
Journal of publication	Organometallics
Year of publication	2004
a	13.218 ± 0.003 Å
b	13.844 ± 0.004 Å
c	14.138 ± 0.003 Å
α	64.015 ± 0.006°
β	83.626 ± 0.008°
γ	80.516 ± 0.006°
Cell volume	2291.4 ± 0.9 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
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
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4063121.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4063121.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063121.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.	4063121.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/'	4063121.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4063121.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.	4063121.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)	4063121.cif