Crystallography Open Database

Information card for entry 4505563

Preview

Coordinates	4505563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 Fe N12 O6.5
Calculated formula	C12 H7.02 Fe N12 O3
Title of publication	Incomplete Spin Crossover versus Antiferromagnetic Behavior Exhibited in Three-Dimensional Porous Fe(II)-Bis(tetrazolate) Frameworks
Authors of publication	Liu, Wen-Ting; Li, Jin-Yan; Ni, Zhao-Ping; Bao, Xin; Ou, Yong-Cong; Leng, Ji-Dong; Liu, Jun-Liang; Tong, Ming-Liang
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	3
Pages of publication	1482
a	22.6799 ± 0.0017 Å
b	22.6799 ± 0.0017 Å
c	7.4972 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	3339.7 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1424
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4505563.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505563.cif
51809	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505560, 4505561, 4505562, 4505563, 4505564, 4505565, 4505566, 4505567 via cif-deposit CGI script.	4505563.cif