Crystallography Open Database

Information card for entry 4332262

Preview

Coordinates	4332262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C107 H130 Co2 N4 O8
Calculated formula	C107 H130 Co2 N4 O8
SMILES	[Co]123([n]4ccccc4c4[n]1cc(cc4)c1cc(c4ccc5[n]([Co]67([n]8ccccc58)(Oc5cc(cc(c5O6)C(C)(C)C)C(C)(C)C)Oc5cc(cc(c5O7)C(C)(C)C)C(C)(C)C)c4)cc(c1)C(C)(C)C)(Oc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)Oc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
Title of publication	Testing Bridge-Mediated Differences in Dinuclear Valence Tautomeric Behavior
Authors of publication	Bin-Salamon, Sofi; Brewer, Scott H.; Depperman, Ezra C.; Franzen, Stefan; Kampf, Jeff W.; Kirk, Martin L.; Kumar, R. Krishna; Lappi, Simon; Peariso, Katrina; Preuss, Kathryn E.; Shultz, David A.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	11
Pages of publication	4461 - 4467
a	20.633 ± 0.004 Å
b	19.207 ± 0.003 Å
c	24.055 ± 0.004 Å
α	90°
β	95.452 ± 0.007°
γ	90°
Cell volume	9490 ± 3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
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	0.1606
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.1692
Weighted residual factors for all reflections included in the refinement	0.2167
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
179425 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/22.	4332262.cif
98200	2014-01-29	cif/ Adding structures of 4332262 via cif-deposit CGI script.	4332262.cif