Crystallography Open Database

Information card for entry 4076324

Preview

Coordinates	4076324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H37 Co O8
Calculated formula	C46 H37 Co O8
SMILES	[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.c1ccc2c(c1)C1c3c(C2[C@H]([C@@H]1C(=O)O)C(=O)O)cccc3.c1ccc2c(c1)C1c3c(C2[C@@H]([C@H]1C(=O)[O-])C(=O)O)cccc3
Title of publication	Shape Takes the Lead: Templating Organic 3D-Frameworks around Organometallic Sandwich Compounds
Authors of publication	Braga, Dario; d’Agostino, Simone; Grepioni, Fabrizia
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	1688
a	9.4461 ± 0.0015 Å
b	22.886 ± 0.004 Å
c	17.238 ± 0.003 Å
α	90°
β	100.653 ± 0.018°
γ	90°
Cell volume	3662.3 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2035
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	0.693
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
178652 (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 4/07/63.	4076324.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076324.cif
51926	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076321, 4076322, 4076323, 4076324, 4076325, 4076326, 4076327 via cif-deposit CGI script.	4076324.cif