Crystallography Open Database

Information card for entry 4334904

Preview

Coordinates	4334904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H100 Er6 N54 O2 Se2
Calculated formula	C102 H100 Er6 N54 O2 Se2
SMILES	c1(ccccc1)[Se]1[Er]2345([N](=N#N)[Er]6789([N](=N#N)[Er]%10%11%12([N](=N#N)[Er]%13%14([N](=N#N)[Er]%15([N]%10=N#N)([O]37[Er]1([N]2=N#N)([N]6=N#N)(N=N#[N]%14)([N]%15=N#N)([n]1ccccc1)[n]1ccccc1)([O]8%11%13)([N]5=N#N)[n]1ccccc1)([N]9=N#N)([n]1ccccc1)([n]1ccccc1)[Se]%12c1ccccc1)(N=N#[N]4)([n]1ccccc1)[n]1ccccc1)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1.c1ccccn1.c1ccccn1.c1ccccn1.n1ccccc1.c1ccccn1.c1ccccn1.c1ccccn1.c1ccccn1
Title of publication	Lanthanide Clusters with Azide Capping Ligands
Authors of publication	Brian F. Moore; Thomas J. Emge; John G. Brennan
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6021 - 6027
a	14.3072 ± 0.0012 Å
b	15.5856 ± 0.0013 Å
c	16.38 ± 0.002 Å
α	115.349 ± 0.002°
β	103.765 ± 0.002°
γ	104.963 ± 0.002°
Cell volume	2923.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0379
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179452 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/49.	4334904.cif
100789	2014-02-07	cif/ Adding structures of 4334904 via cif-deposit CGI script.	4334904.cif