Crystallography Open Database

Information card for entry 1529361

Preview

Coordinates	1529361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 Fe2 N16 O16
Calculated formula	C12 H26 Fe2 N16 O16
SMILES	[Fe]123(OC(=O)c4n[nH]c([n]24)N)([OH][Fe]24(OC(=O)c5n[nH]c(N)[n]25)(OC(=O)c2n[nH]c(N)[n]42)[OH]1)OC(=O)c1[n]3c(N)[nH]n1.O.O.O.O.O.O
Title of publication	Multidimensional Transition Metal Complexes Based on 3-Amino-1H-1,2,4-triazole-5-carboxylic Acid: From Discrete Mononuclear Complexes to Layered Materials.
Authors of publication	Liu, Bing; Fernandes, José A; Tomé, João P C; Paz, Filipe A Almeida; Cunha-Silva, Luís
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2015
Journal volume	20
Journal issue	7
Pages of publication	12341 - 12363
a	27.111 ± 0.006 Å
b	12.697 ± 0.003 Å
c	7.7352 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2662.7 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
152930 (current)	2015-08-05	cif/ Adding structures of 1529361 via cif-deposit CGI script.	1529361.cif