Crystallography Open Database

Information card for entry 4119606

4119605 << 4119606 >> 4119607

Preview

Coordinates	4119606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H62 Br8 Cl4 Fe4 N32 O9
Calculated formula	C64 H40 Br8 Cl4 Fe4 N32 O9
Title of publication	Spin Transitions in Fe(II) Metallogrids Modulated by Substituents, Counteranions, and Solvents
Authors of publication	Yi-Tong Wang; Shu-Tao Li; Shu-Qi Wu; Ai-Li Cui; De-Zhong Shen; Hui-Zhong Kou
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5942 - 5945
a	23.685 ± 0.003 Å
b	23.685 ± 0.003 Å
c	23.685 ± 0.003 Å
α	100.291 ± 0.017°
β	100.291 ± 0.017°
γ	100.291 ± 0.017°
Cell volume	12555 ± 3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :R
Hall space group symbol	-P 3* 2n
Residual factor for all reflections	0.1402
Residual factor for significantly intense reflections	0.1332
Weighted residual factors for significantly intense reflections	0.2793
Weighted residual factors for all reflections included in the refinement	0.2849
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178967 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/96.	4119606.cif
103781	2014-03-07	cif/ Adding structures of 4119606 via cif-deposit CGI script.	4119606.cif