Crystallography Open Database

Information card for entry 4327550

Preview

Coordinates	4327550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H48 N12 Ni4 O12 S2
Calculated formula	C46 H48 N12 Ni4 O12 S2
SMILES	[Ni]123([OH][N]4[Ni]5(Oc6c(C=4O1)cccc6)[n]1ccccc1C1=[N]5O[Ni]4([OH][N]5=C(O4)c4ccccc4O[Ni]45[n]5ccccc5C(=[N]4O2)c2[n]3cccc2)([O]=CN(C)C)([n]2c1cccc2)N=C=S)([OH]C)N=C=S.O=CN(C)C.OC
Title of publication	Preparation of Site-Differentiated Mixed Ligand and Mixed Ligand/Mixed Metal Metallacrowns
Authors of publication	George Psomas; Ann J. Stemmler; Catherine Dendrinou-Samara; Jeffrey J. Bodwin; Manuela Schneider; Maria Alexiou; Jeff W. Kampf; Dimitris P. Kessissoglou; Vincent L. Pecoraro
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	1562 - 1570
a	11.1909 ± 0.0002 Å
b	13.6377 ± 0.0002 Å
c	17.7623 ± 0.0002 Å
α	87.516 ± 0.001°
β	82.638 ± 0.001°
γ	71.465 ± 0.001°
Cell volume	2549.04 ± 0.07 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 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	0.053
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
179378 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/75.	4327550.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327550.cif
61372	2012-07-04	cif/ Adding structures of 4327550 via cif-deposit CGI script.	4327550.cif