Crystallography Open Database

Information card for entry 8000090

Preview

Coordinates	8000090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H28 Cl2 Fe N7 S3
Calculated formula	C38 H32 Cl4 Fe N6 S2
Title of publication	Occurrence of the Spin-crossover Phenomenon of Assembled Complexes, Fe(NCX)2(bpa)2 (X = S, BH3; bpa = 1,2-Bis(4-pyridyl)ethane) by Enclathrating Organic Guest Molecule
Authors of publication	Morita, Takaki; Nakashima, Satoru; Yamada, Koji; Inoue, Katsuya
Journal of publication	Chemistry Letters
Year of publication	2006
Journal volume	35
Journal issue	9
Pages of publication	1042
a	20.468 ± 0.004 Å
b	9.8853 ± 0.0019 Å
c	20.399 ± 0.004 Å
α	90°
β	101.634 ± 0.004°
γ	90°
Cell volume	4042.6 ± 1.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	0.698
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.	8000090.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.	8000090.cif
94246	2014-01-22	cif/ Adding structures of 8000090 via cif-deposit CGI script.	8000090.cif