Crystallography Open Database

Information card for entry 4319994

4319993 << 4319994 >> 4319995

Preview

Coordinates	4319994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H42 Cl2 Gd N22
Calculated formula	C86 H42 Cl2 Gd N22
SMILES	[Gd]123456(n7c8=Nc9[n]1c(=Nc1n2c(N=c2[n]3c(N=c7c3ccccc83)c3c2cccc3)c2c1cccc2)c1c9cccc1)n1c2=Nc3[n]4c(=Nc4n5c(N=c5[n]6c(N=c1c1ccccc21)c1c5cccc1)c1c4cccc1)c1c3cccc1.N#CC(=C(C(=C(C#N)C#N)C#N)C#N)C#N.c1(ccccc1)Cl.c1(ccccc1)Cl
Title of publication	Bis(phthalocyaninato)gadolinium(III) Hexacyanobutadienide(1-), [GdPc2]+[C4(CN)6]-. An Electron Transfer Salt with Four Paramagnetic Sites
Authors of publication	Durrell K. Rittenberg; Ken-ichi Sugiura; Yoshiteru Sakata; Atta M. Arif; Joel S. Miller
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3654 - 3655
a	13.2324 ± 0.0002 Å
b	15.6369 ± 0.0003 Å
c	18.2546 ± 0.0003 Å
α	110.77 ± 0.008°
β	97.7882 ± 0.0011°
γ	97.772 ± 0.009°
Cell volume	3429.9 ± 0.3 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.21
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179279 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/99.	4319994.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319994.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319994.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4319994.cif
16799	2011-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4319994 via cif-deposit CGI script.	4319994.cif