Crystallography Open Database

Information card for entry 4119607

4119606 << 4119607 >> 4119608

Preview

Coordinates	4119607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H58 B4 Br8 F16 Fe4 N32 O7
Calculated formula	C64 H44 B4 Br8 F16 Fe4 N32 O6
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	21.262 ± 0.004 Å
b	25.265 ± 0.005 Å
c	8.0593 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4329.3 ± 1.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	8
Space group number	59
Hermann-Mauguin space group symbol	P m m n :2
Hall space group symbol	-P 2ab 2a
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1709
Weighted residual factors for all reflections included in the refinement	0.1757
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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.	4119607.cif
103782	2014-03-07	cif/ Adding structures of 4119607 via cif-deposit CGI script.	4119607.cif