Crystallography Open Database

Information card for entry 4505567

Preview

Coordinates	4505567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H80 Fe3 N24 O17
Calculated formula	C26 H18.04 Fe3 N24 O6
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	12.114 ± 0.003 Å
b	24.506 ± 0.005 Å
c	11.95 ± 0.003 Å
α	90°
β	110.264 ± 0.006°
γ	90°
Cell volume	3328 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1407
Residual factor for significantly intense reflections	0.0914
Weighted residual factors for significantly intense reflections	0.2305
Weighted residual factors for all reflections included in the refinement	0.2825
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
179590 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/55.	4505567.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505567.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.	4505567.cif