Crystallography Open Database

Information card for entry 8000139

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Coordinates	8000139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Fe N6 S2
Calculated formula	C24.8889 H24.4444 Fe0.888889 N5.33333 S1.77778
Title of publication	Novel 2D Interpenetrated Structure and Occurrence of the Spin-crossover Phenomena of Assembled Complexes, Fe(NCX)2(bpp)2 (X = S, Se, BH3; bpp = 1,3-Bis(4-pyridyl)propane)
Authors of publication	Atsuchi, Masaki; Higashikawa, Hiroyuki; Yoshida, Yusuke; Nakashima, Satoru; Inoue, Katsuya
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	8
Pages of publication	1064
a	18.782 ± 0.003 Å
b	16.57 ± 0.002 Å
c	20.709 ± 0.003 Å
α	90°
β	114.562 ± 0.002°
γ	90°
Cell volume	5861.8 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1122
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1655
Weighted residual factors for all reflections included in the refinement	0.1948
Goodness-of-fit parameter for all reflections included in the refinement	0.877
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8000139.cif
176728	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 8.	8000139.cif
94287	2014-01-22	cif/ Adding structures of 8000139 via cif-deposit CGI script.	8000139.cif