Crystallography Open Database

Information card for entry 4338322

Preview

Coordinates	4338322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H76 Al2 Cl Fe2 N6 Na O8
Calculated formula	C30 H70 Al2 Cl Fe2 N6 Na O8
SMILES	[Fe]12([Al]345[Al]6([Fe]78[N]9(CC[N]7(CC[N]8(CC9)C)C)C)([O](CC[O]7C)[Na]789([O]56CC[O]9C)[O]3CC[O]8C)[O]4CCOC)[N]3(CC[N]1(CC[N]2(CC3)C)C)C.[Cl-]
Title of publication	Aluminum-Stabilized Low-Spin Iron(II) Hydrido Complexes of 1,4,7-Trimethyl-1,4,7-triazacyclononane.
Authors of publication	Oishi, Masataka; Endo, Togo; Oshima, Masato; Suzuki, Hiroharu
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	10
Pages of publication	5100 - 5108
a	15.5885 ± 0.0005 Å
b	17.504 ± 0.0005 Å
c	16.9997 ± 0.0005 Å
α	90°
β	97.035 ± 0.003°
γ	90°
Cell volume	4603.6 ± 0.2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.2477
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179486 (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 4/33/83.	4338322.cif
115706	2014-06-05	cif/ Updating files of 4338320, 4338321, 4338322, 4338323 Original log message: Adding full bibliography for 4338320--4338323.cif.	4338322.cif
112937	2014-05-07	cif/ Adding structures of 4338320, 4338321, 4338322, 4338323 via cif-deposit CGI script.	4338322.cif