Crystallography Open Database

Information card for entry 7111497

Preview

Coordinates	7111497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H50 Br4 Cu2 N6 O9 Zn2
Calculated formula	C17 H46 Br4 Cu2 N6 O9 Zn2
Title of publication	A Cu‒Zn‒Cu‒Zn heterometallomacrocycle shows significant antiferromagnetic coupling between paramagnetic centres mediated by diamagnetic metal
Authors of publication	Buvaylo, Elena A.; Kokozay, Vladimir N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Jezierska, Julia; Brunel, Louis C.; Ozarowski, Andrew
Journal of publication	Chemical Communications
Year of publication	2005
Journal issue	39
Pages of publication	4976 - 4978
a	20.959 ± 0.004 Å
b	9.625 ± 0.002 Å
c	18.365 ± 0.003 Å
α	90°
β	101.415 ± 0.004°
γ	90°
Cell volume	3631.5 ± 1.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
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	0.096
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.032
Goodness-of-fit parameter for all reflections	0.905
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7111497.cif
96545	2014-01-29	cif/ Adding structures of 7111497 via cif-deposit CGI script.	7111497.cif