Crystallography Open Database

Information card for entry 1508077

Preview

Coordinates	1508077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H92 Cu8 N20 O10
Calculated formula	C70 H92 Cu8 N20 O10
SMILES	[Cu]12([O]34[Cu]5([O]6[Cu]7([O]8[Cu]9([O]%10%11[Cu]%12([O]([Cu]%13([O]([Cu]3([n]3n%13c(C)cc3C)n3[n]2c(C)cc3C)C(C4)C6)[n]2n%12c(C)cc2C)C(C%11)C8)[n]2n([Cu]%10(OC(=O)c3ccccc3)([n]3n9c(C)cc3C)[n]3[nH]c(cc3C)C)c(C)cc2C)[n]2n7c(C)cc2C)[n]2n5c(C)cc2C)[n]2n1c(C)cc2C)(OC(=O)c1ccccc1)[n]1[nH]c(C)cc1C
Title of publication	Three new multinuclear motifs in Cu(II)-pyrazolate chemistry
Authors of publication	Mathivathanan, Logesh; Rivera-Carrillo, Marlyn; Raptis, Raphael G
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	391
Pages of publication	201 - 205
a	14.402 ± 0.002 Å
b	18.496 ± 0.002 Å
c	18.766 ± 0.003 Å
α	106.245 ± 0.003°
β	106.116 ± 0.003°
γ	105.183 ± 0.003°
Cell volume	4286.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2166
Residual factor for significantly intense reflections	0.1194
Weighted residual factors for significantly intense reflections	0.2687
Weighted residual factors for all reflections included in the refinement	0.3146
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508077.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508077.cif
62623	2012-07-09	cif/ Adding structures of 1508077 via cif-deposit CGI script.	1508077.cif