Crystallography Open Database

Information card for entry 4331567

Preview

Coordinates	4331567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H104.5 B Cl12 N12.5 O0 S0 Zr6
Calculated formula	C49 H95 B Cl12 N12.5 Zr6
Title of publication	Synthesis and Characterization of Prussian Blue Analogues Incorporating the Edge-Bridged Octahedral [Zr6BCl12]2+Cluster Core
Authors of publication	Beauvais, Laurance G.; Long, Jeffrey R.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	236 - 243
a	23.7023 ± 0.0011 Å
b	23.7023 ± 0.0011 Å
c	13.7979 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	7751.6 ± 0.7 Å³
Cell temperature	443 ± 2 K
Ambient diffraction temperature	443 ± 2 K
Number of distinct elements	8
Space group number	81
Hermann-Mauguin space group symbol	P -4
Hall space group symbol	P -4
Residual factor for all reflections	0.1074
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4331567.cif
97710	2014-01-29	cif/ Adding structures of 4331567 via cif-deposit CGI script.	4331567.cif