Crystallography Open Database

Information card for entry 4500296

Preview

Coordinates	4500296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 K2 N22 O13 S2
Calculated formula	C42 H50 K2 N22 O11.5 S2
Title of publication	Effects of Cocrystalline Subunits on the Supramolecular Chemistry of Me10Q[5]: From Simple Inorganic Anions to Cluster Anions
Authors of publication	Lin, Jingxiang; Lü, Jian; Cao, Minna; Cao, Rong
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	3
Pages of publication	778
a	22.222 ± 0.004 Å
b	18.009 ± 0.004 Å
c	12.897 ± 0.003 Å
α	90°
β	97.08 ± 0.03°
γ	90°
Cell volume	5122 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1747
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.2217
Weighted residual factors for all reflections included in the refinement	0.2663
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179533 (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 4/50/02.	4500296.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500296.cif
34437	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500296 via cif-deposit CGI script.	4500296.cif