Crystallography Open Database

Information card for entry 7112201

Preview

Coordinates	7112201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H28 Fe N10 O0
Calculated formula	C38 H28 Fe N10
Title of publication	A chiral spin crossover metal-organic framework
Authors of publication	Wei Liu; Xin Bao; Ling-Ling Mao; Jiri Tucek; Radek Zboril; Jun-Liang Liu; Fu-Sheng Guo; Zhao-Ping Ni; Ming-Liang Tong
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4059
a	10.8557 ± 0.0007 Å
b	10.8557 ± 0.0007 Å
c	25.463 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	2598.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	151
Hermann-Mauguin space group symbol	P 31 1 2
Hall space group symbol	P 31 2 (0 0 4)
Residual factor for all reflections	0.1171
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.132
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180236 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112201.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112201.cif
108182	2014-03-28	cif/ Adding structures of 7112201, 7112202, 7112203, 7112204 via cif-deposit CGI script.	7112201.cif