Crystallography Open Database

Information card for entry 4311183

Preview

Coordinates	4311183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H40 As2 N3 O3 Tc
Calculated formula	C54 H40 As2 N3 O3 Tc
SMILES	[Tc](C#[O])(C#[O])(C#[O])(C#N)(C#N)C#N.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	19.652 ± 0.0009 Å
b	16.8995 ± 0.0007 Å
c	16.1837 ± 0.0007 Å
α	90°
β	100.971 ± 0.005°
γ	90°
Cell volume	5276.5 ± 0.4 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1653
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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.	4311183.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311183.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311183.cif
2675	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311183 via cif-deposit CGI script.	4311183.cif