Crystallography Open Database

Information card for entry 4305901

Preview

Coordinates	4305901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 N6 O41 P W12
Calculated formula	C24 H23 N6 O41 P W12
SMILES	[W]1234(=O)[O]56[W]78(O[W]95(=O)(O[W]5%10%11([O]%12%13[W]%14%15(O[W]%16%17%18(O[W]%19%20([O]%21%22[W](O[W]%21(O[W]%21(=O)(O[W]([O]%16%21=P6%13%22)(O[W]%12(O5)(O2)(=O)O%15)(=O)(O4)O%18)(O%17)O8)(O%20)(=O)O7)(O%19)(O%10)(=O)O9)(O%14)=O)=O)(O%11)=O)=O)O3)(O1)=O.n1cccc(c1)c1[nH+]c2c([nH]1)cccc2.n1cc(ccc1)c1[nH+]c2c([nH]1)cccc2.O
Title of publication	New Optical Supramolecular Compound Constructed from a Polyoxometalate Cluster and an Organic Substrate
Authors of publication	Yi-Ming Xie; Qi-Sheng Zhang; Zhen-Guo Zhao; Xiao-Yuan Wu; Shan-Ci Chen; Can-Zhong Lu
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	8086 - 8090
a	13.053 ± 0.002 Å
b	17.422 ± 0.004 Å
c	13.2817 ± 0.0015 Å
α	90°
β	114.184 ± 0.002°
γ	90°
Cell volume	2755.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179097 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/59.	4305901.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305901.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305901.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4305901.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305901.cif