Crystallography Open Database

Information card for entry 4311182

Preview

Coordinates	4311182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H56 N8 O16 Re4
Calculated formula	C38 H52 N8 O16 Re4
SMILES	C(#[O])[Re]12(C#[O])(C#[O])[N]#C[Re]3(C#[O])(C#[O])(C#[O])O[Re](C#[O])(C#[O])(C#[O])(C#[N][Re](O1)(C#[O])(C#[O])(C#[O])O2)O3.C(C)[N+](CC)(CC)CC.C(#N)C.CC#N.C(C)[N+](CC)(CC)CC.CC#N.CC#N
Title of publication	[TcI(CN)3(CO)3]2- and [ReI(CN)3(CO)3]2-: Case Studies for the Binding Properties of CN- and CO
Authors of publication	Philipp Kurz; Bernhard Spingler; Thomas Fox; Roger Alberto
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	3789 - 3791
a	15.7422 ± 0.0012 Å
b	18.2865 ± 0.0009 Å
c	18.0539 ± 0.0012 Å
α	90°
β	93.103 ± 0.009°
γ	90°
Cell volume	5189.6 ± 0.6 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
179150 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/11.	4311182.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311182.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311182.cif
2674	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311182 via cif-deposit CGI script.	4311182.cif