Crystallography Open Database

Information card for entry 1512016

1512015 << 1512016 >> 1512017

Preview

Coordinates	1512016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Fe I2 N6 O3
Calculated formula	C36 H30 Fe I2 N6 O3
SMILES	c1cc2ccc3c4c2[n](c1)[Fe]12([n]4ccc3)([n]3cccc4c3c3[n]2cccc3cc4)[n]2cccc3c2c2[n]1cccc2cc3.[I-].[I-].O.O.O
Title of publication	Crystal structures, UV spectra of solid iodide anionic water clusters I(-)(H2O)(1-4), and electrochemical reaction of I(-)(H2O)(1-4) →I· + e(-)(H2O)(1-4).
Authors of publication	Qiu, Yanxuan; Yang, Meng; Chen, Wenbin; Su, Yuzhi; Ouyang, Zhenjie; Yan, Hua; Gao, Feixian; Dong, Wen
Journal of publication	The journal of physical chemistry. A
Year of publication	2013
Journal volume	117
Journal issue	19
Pages of publication	4051 - 4056
a	20.2533 ± 0.0009 Å
b	16.2649 ± 0.0007 Å
c	10.5531 ± 0.0005 Å
α	90°
β	103.911 ± 0.002°
γ	90°
Cell volume	3374.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0234
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0558
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
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.	1512016.cif
87166	2013-07-14	cif/ Adding structures of 1512016 via cif-deposit CGI script.	1512016.cif