Crystallography Open Database

Information card for entry 4501711

Preview

Coordinates	4501711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H80 Mo6 N2 O31
Calculated formula	C40 H80 Mo6 N2 O31
SMILES	[C@H]12CCCC[C@H]1OCCOCCO[C@H]1CCCC[C@H]1OCCOCCO2.[NH4+].O=[Mo]1234O[Mo]567(=O)O[Mo]89(O[Mo]%10%11(=O)(O[Mo]%12(=O)(O[Mo](O1)(O%10)(O5)(=O)[O]479%11%12)(O8)O3)O6)(O2)=O.[C@@H]12CCCC[C@@H]1OCCOCCO[C@@H]1CCCC[C@@H]1OCCOCCO2.[NH4+]
Title of publication	Supramolecular Architectures from Ammonium-Crown Ether Inclusion Complexes in Polyoxometalate Association: Synthesis, Structure, and Spectroscopy
Authors of publication	Chatterjee, Tanmay; Sarma, Monima; Das, Samar K.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	7
Pages of publication	3149
a	12.3773 ± 0.0006 Å
b	12.1057 ± 0.0006 Å
c	20.1711 ± 0.0009 Å
α	90°
β	104.598 ± 0.001°
γ	90°
Cell volume	2924.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0234
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4501711.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4501711.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501711.cif
36047	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501708, 4501709, 4501710, 4501711, 4501712 via cif-deposit CGI script.	4501711.cif