Crystallography Open Database

Information card for entry 1512953

Preview

Coordinates	1512953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H90 Cd4 I8 N30 O6
Calculated formula	C86 H90 Cd4 I8 N30 O6
SMILES	I[Cd]1([O]=CN(C)C)([O]=CN(C)C)([n]2ccc(n3c(nnc3c3ncccc3)c3cc[n]([Cd](I)([O]=CN(C)C)([O]=CN(C)C)([n]4ccc(n5c(nnc5c5ncccc5)c5cc[n]1cc5)cc4)[n]1ccc(cc1)c1nnc(n1c1cc[n]([Cd](I)(I)I)cc1)c1ncccc1)cc3)cc2)[n]1ccc(cc1)c1nnc(n1c1cc[n]([Cd](I)(I)I)cc1)c1ncccc1.O=CN(C)C.O=CN(C)C
Title of publication	Solvent-regulated assemblies of silver(I) and cadmium(II) supramolecular complexes with versatile tripyridyltriazole multidentate ligands
Authors of publication	Jian Guo; Cheng-Peng Li; Miao Du
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	395
Pages of publication	212 - 217
a	13.404 ± 0.0019 Å
b	14.696 ± 0.002 Å
c	17.14 ± 0.004 Å
α	99.668 ± 0.003°
β	104.125 ± 0.003°
γ	117.122 ± 0.002°
Cell volume	2757.5 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1199
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1512953.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512953.cif
91285	2013-12-11	cif/ Adding structures of 1512953 via cif-deposit CGI script.	1512953.cif