Crystallography Open Database

Information card for entry 1513711

Preview

Coordinates	1513711.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	holkc20
Formula	C105 H142 Fe2 K2 N4 O5
Calculated formula	C105 H142 Fe2 K2 N4 O5
SMILES	[K]12([O]([Fe]3(N(C(=CC(=[N]3c3c(cccc3C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c3c(cccc3C(C)C)C(C)C)[O]1c1ccccc1)c1ccccc1)[O]([K][O]1CCCC1)([Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)[O]2c1ccccc1)c1ccccc1.Cc1ccccc1
Title of publication	Multimetallic Cooperativity in Activation of Dinitrogen at Iron-Potassium Sites.
Authors of publication	Chiang, Karen P.; Bellows, Sarina M.; Brennessel, William W.; Holland, Patrick L.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	267
a	19.4155 ± 0.0011 Å
b	26.1583 ± 0.0015 Å
c	20.9929 ± 0.0012 Å
α	90°
β	116.455 ± 0.001°
γ	90°
Cell volume	9545.3 ± 0.9 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1092
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513711.cif
105113	2014-03-11	cif/ Adding structures of 1513709, 1513710, 1513711 via cif-deposit CGI script.	1513711.cif