Crystallography Open Database

Information card for entry 7114870

Preview

Coordinates	7114870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H102 Cl18 N8 Ni4 O4
Calculated formula	C70 H102 Cl18 N8 Ni4 O4
SMILES	c12cc3C=[N](c4c(cccc4C(C)C)C(C)C)[Ni]45(n3[n]1[Ni]13([N](=C2)c2c(cccc2C(C)C)C(C)C)([OH]CC)[Cl][Ni]26([Cl]1[Ni]1([n]7c(cc(C=[N]6c6c(cccc6C(C)C)C(C)C)n27)C=[N]1c1c(cccc1C(C)C)C(C)C)([OH]CC)([Cl]4)[Cl]53)([OH]CC)Cl)([OH]CC)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	An unusual hexanickel cage complex with µ- and µ3-chloro bridges and an interstitial µ6-chloride
Authors of publication	Röder, Jens C.; Meyer, Franc; Pritzkow, Hans
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	21
Pages of publication	2176
a	11.5542 ± 0.0002 Å
b	13.6937 ± 0.0002 Å
c	16.0974 ± 0.0003 Å
α	97.368 ± 0.001°
β	110.249 ± 0.001°
γ	102.478 ± 0.001°
Cell volume	2275.05 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0543
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
180262 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/48.	7114870.cif
118385	2014-06-30	cif/ Adding structures of 7114869, 7114870 via cif-deposit CGI script.	7114870.cif