Crystallography Open Database

Information card for entry 7023274

Preview

Coordinates	7023274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H48 Br16 O12 Zn8
Calculated formula	C24 H48 Br16 O12 Zn8
SMILES	C1[O]2CC[O]3CC[O]4CC[O]5[Zn]674([Br][Zn]23(Br)[O](C1)CC[O]6CC5)[Br][Zn](Br)([Br]7)[Br][Zn]1(Br)[Br][Zn]([Br][Zn]2([Br][Zn]345([O]6CC[O]7CC[O]8CC[O](CC[O]4CC[O]3CC6)[Zn]78(Br)[Br]5)[Br]2)Br)(Br)[Br]1
Title of publication	The chain-like polynuclear coordination compounds (ZnBr2)n(18-crown-6)2 (n = 4, 6, 8, 10) and [Zn5Br9][N(Tf2)].
Authors of publication	Hausmann, David; Feldmann, Claus
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	37
Pages of publication	13487 - 13494
a	7.6801 ± 0.0015 Å
b	12.809 ± 0.003 Å
c	29.307 ± 0.006 Å
α	90°
β	90.41 ± 0.03°
γ	90°
Cell volume	2883 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
179937 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/32.	7023274.cif
90484	2013-11-17	cif/ Adding structures of 7023272, 7023273, 7023274, 7023275, 7023276 via cif-deposit CGI script.	7023274.cif