Crystallography Open Database

Information card for entry 4077695

Preview

Coordinates	4077695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 Co2 N3 O5 P
Calculated formula	C25 H18 Co2 N3 O5 P
SMILES	[Co]12([Co]3([CH]1=[C]23c1ccccc1)(C#[O])(C#[O])C#[O])([P](n1cccc1)(n1cccc1)n1cccc1)(C#[O])C#[O]
Title of publication	Tris(pyrrolyl)phosphine-Substituted Acetylene−Dicobaltcarbonyl Complexes: Syntheses, Structural Characterization, and Reactivity Studies
Authors of publication	Castro, Jaume; Moyano, Albert; Pericàs, Miquel A.; Riera, Antoni; Maestro, Miguel Angel; Mahía, José
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	9
Pages of publication	1704
a	8.1554 ± 0.0003 Å
b	21.5857 ± 0.0006 Å
c	29.8363 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5252.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P 21 c a
Hall space group symbol	P -2ac 2a
Residual factor for all reflections	0.0895
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
178665 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/76.	4077695.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077695.cif
54675	2012-04-28	cif/ Adding structures of 4077695, 4077696, 4077697 via cif-deposit CGI script.	4077695.cif