Crystallography Open Database

Information card for entry 4506863

Preview

Coordinates	4506863.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Co(en)3)2 BTC3 x 11.1 H2O
Formula	C60 H152.4 Co4 N24 O46.2
Calculated formula	C60 H108 Co4 N24 O46.194
Title of publication	Supramolecular Polymers with [Co(en)3]3+Cores (en = ethylenediamine)
Authors of publication	Liebig, Thomas J.; Ruschewitz, Uwe
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	11
Pages of publication	5402
a	16.5999 ± 0.0019 Å
b	16.003 ± 0.0011 Å
c	19.8084 ± 0.0012 Å
α	90°
β	97.954 ± 0.01°
γ	90°
Cell volume	5211.4 ± 0.8 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1695
Residual factor for significantly intense reflections	0.1026
Weighted residual factors for significantly intense reflections	0.2716
Weighted residual factors for all reflections included in the refinement	0.3033
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
179604 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/68.	4506863.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506863.cif
71847	2013-01-21	cif/ Adding structures of 4506860, 4506861, 4506862, 4506863, 4506864 via cif-deposit CGI script.	4506863.cif