Crystallography Open Database

Information card for entry 4076635

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Coordinates	4076635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H42 Co2 O5 P4 Se
Calculated formula	C62 H42 Co2 O5 P4 Se
SMILES	[Co]123([Co]4([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([C]2(P(=O)(c1ccccc1)c1ccccc1)=[C]34P(=[Se])(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O].Cc1ccccc1
Title of publication	Bis(diphenylphosphino)acetylene as Bifunctional Ligand in Dicobalt Carbonyl Complexes
Authors of publication	Hong, Fung-E; Chang,; Chang, Ruei-E; Chen, Shu-Chun; Ko, Bao-Tsan
Journal of publication	Organometallics
Year of publication	2002
Journal volume	21
Journal issue	5
Pages of publication	961
a	12.802 ± 0.002 Å
b	14.786 ± 0.003 Å
c	15.657 ± 0.003 Å
α	106.216 ± 0.004°
β	94.134 ± 0.005°
γ	99.192 ± 0.004°
Cell volume	2787.9 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.3177
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for significantly intense reflections	0.1875
Weighted residual factors for all reflections included in the refinement	0.2794
Goodness-of-fit parameter for all reflections included in the refinement	0.874
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
178655 (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 4/07/66.	4076635.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076635.cif
54011	2012-04-20	cif/ Adding structures of 4076632, 4076633, 4076634, 4076635, 4076636 via cif-deposit CGI script.	4076635.cif