Crystallography Open Database

Information card for entry 7023275

Preview

Coordinates	7023275.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H48 Br20 O12 Zn10
Calculated formula	C24 H48 Br20 O12 Zn10
SMILES	C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[Zn]123([Br][Zn]456Br)[Br][Zn]23([Br]1)[Br][Zn]3([Br]2)(Br)[Br][Zn]1(Br)[Br][Zn]([Br][Zn]23([Br][Zn]43([Br][Zn]356([O]7CC[O]8CC[O]9CC[O](CC[O]5CC[O]3CC7)[Zn]89(Br)[Br]6)[Br]4)[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	7.4651 ± 0.0015 Å
b	12.263 ± 0.003 Å
c	17.91 ± 0.004 Å
α	101.09 ± 0.03°
β	93.9 ± 0.03°
γ	90.42 ± 0.03°
Cell volume	1604.9 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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.	7023275.cif
90484	2013-11-17	cif/ Adding structures of 7023272, 7023273, 7023274, 7023275, 7023276 via cif-deposit CGI script.	7023275.cif