Crystallography Open Database

Information card for entry 7114869

Preview

Coordinates	7114869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H121 Cl19 N12 Ni6
Calculated formula	C92 H121 Cl19 N12 Ni6
SMILES	[Ni]12345[Cl]6[Ni]789([Cl]1)[Cl][Ni]1%106([Cl]2)[Cl]2637[Ni]37%11([Cl][Ni]%12%132([Cl][Ni]26([N](=Cc6[n]2n1c(c6)C=[N]%10c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([Cl]3)[Cl]7%12)[n]1n8c(cc1C=[N]%13c1c(cccc1C(C)C)C(C)C)C=[N]9c1c(cccc1C(C)C)C(C)C)[n]1n4c(cc1C=[N]%11c1c(cccc1C(C)C)C(C)C)C=[N]5c1c(cccc1C(C)C)C(C)C.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl
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	14.699 ± 0.01 Å
b	34.114 ± 0.015 Å
c	22.346 ± 0.017 Å
α	90°
β	107.01 ± 0.04°
γ	90°
Cell volume	10715 ± 12 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1193
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.214
Weighted residual factors for all reflections included in the refinement	0.2547
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7114869.cif
118385	2014-06-30	cif/ Adding structures of 7114869, 7114870 via cif-deposit CGI script.	7114869.cif