Crystallography Open Database

Information card for entry 4336765

Preview

Coordinates	4336765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H74 B4 F16 Fe4 N26
Calculated formula	C100 H74 B4 F16 Fe4 N26
Title of publication	Mixed-Spin [2 x 2] Fe4 Grid Complex Optimized for Quantum Cellular Automata
Authors of publication	Benjamin Schneider; Serhiy Demeshko; Sven Neudeck; Sebastian Dechert; Franc Meyer
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13230 - 13237
a	30.758 ± 0.0011 Å
b	12.8141 ± 0.0004 Å
c	26.9293 ± 0.0012 Å
α	90°
β	120.784 ± 0.003°
γ	90°
Cell volume	9118.4 ± 0.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1092
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
179470 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/67.	4336765.cif
102782	2014-02-22	cif/ Adding structures of 4336765 via cif-deposit CGI script.	4336765.cif