Crystallography Open Database

Information card for entry 7114331

Preview

Coordinates	7114331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H46 Cl4 N8 Ni2 O23 S4
Calculated formula	C32 H40 Cl4 N8 Ni2 O23 S4
Title of publication	A new class of macrocyclic complexes formed via nickel-promoted macrocyclisation of dioxime with dinitrile
Authors of publication	Pavlishchuk, Vitaly V.; Kolotilov, Sergey V.; Addison, Anthony W.; Prushan, Michael J.; Butcher, Raymond J.; Thompson, Laurence K.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	5
Pages of publication	468
a	11.9847 ± 0.0002 Å
b	12.1783 ± 0.0002 Å
c	19.8496 ± 0.0004 Å
α	99.031 ± 0.001°
β	100.509 ± 0.001°
γ	104.562 ± 0.001°
Cell volume	2693.67 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.2157
Weighted residual factors for all reflections included in the refinement	0.2358
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180257 (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 7/11/43.	7114331.cif
116690	2014-06-13	cif/ Adding structures of 7114331 via cif-deposit CGI script.	7114331.cif