Crystallography Open Database

Information card for entry 7021996

7021995 << 7021996 >> 7021997

Preview

Coordinates	7021996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.59 H48.44 Cl4 Cu2 N11.09 O2.17
Calculated formula	C28 H30 Cl4 Cu2 N10
SMILES	[Cu]12(Cl)(Cl)[n]3ccccc3c3[n]1nn(c3)Cc1cccc(c1)Cn1n[n]3[Cu](Cl)(Cl)([n]4c(c3c1)cccc4)[N]13CC[N]2(CC1)CC3
Title of publication	Cyclic pyridyltriazole-Cu(ii) dimers as supramolecular hosts.
Authors of publication	Pokharel, Uttam R.; Fronczek, Frank R.; Maverick, Andrew W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	39
Pages of publication	14064 - 14067
a	11.904 ± 0.002 Å
b	12.344 ± 0.002 Å
c	14.031 ± 0.003 Å
α	92.315 ± 0.009°
β	91.163 ± 0.009°
γ	105.201 ± 0.008°
Cell volume	1987 ± 0.6 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7021996.cif
88920	2013-10-09	cif/ Adding structures of 7021995, 7021996, 7021997, 7021998 via cif-deposit CGI script.	7021996.cif