Crystallography Open Database

Information card for entry 4512250

Preview

Coordinates	4512250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Ag2 Fe N8 S
Calculated formula	C20 H8 Ag2 Fe N8 S
Title of publication	Clathration of Five-Membered Aromatic Rings in the Bimetallic Spin Crossover Metal‒Organic Framework [Fe(TPT)2/3{MI(CN)2}2]·G (MI= Ag, Au)
Authors of publication	Piñeiro-López, Lucía; Arcís-Castillo, Zulema; Muñoz, M. Carmen; Real, José A.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6311
a	26.8824 ± 0.001 Å
b	26.8824 ± 0.001 Å
c	10.2072 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	6388.1 ± 0.5 Å³
Cell temperature	300 ± 1 K
Ambient diffraction temperature	300 ± 1 K
Number of distinct elements	6
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	0.1062
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.2108
Weighted residual factors for all reflections included in the refinement	0.2444
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179669 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/22.	4512250.cif
131326	2015-02-07	cif/ Updating files of 4512243, 4512244, 4512245, 4512246, 4512247, 4512248, 4512249, 4512250, 4512251, 4512252, 4512253, 4512254 Original log message: Adding full bibliography for 4512243--4512254.cif.	4512250.cif
126600	2014-11-07	cif/ Adding structures of 4512250 via cif-deposit CGI script.	4512250.cif