Crystallography Open Database

Information card for entry 4077696

Preview

Coordinates	4077696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Co2 N6 O4 P2
Calculated formula	C36 H30 Co2 N6 O4 P2
SMILES	[Co]12([Co]3([P](n4cccc4)(n4cccc4)n4cccc4)([CH]1=[C]23c1ccccc1)(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	9.434 ± 0.002 Å
b	13.136 ± 0.004 Å
c	16.781 ± 0.005 Å
α	100.34 ± 0.03°
β	103.86 ± 0.02°
γ	108.44 ± 0.02°
Cell volume	1840.3 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1098
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	4077696.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077696.cif
54675	2012-04-28	cif/ Adding structures of 4077695, 4077696, 4077697 via cif-deposit CGI script.	4077696.cif