Crystallography Open Database

Information card for entry 4501709

Preview

Coordinates	4501709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H118 N6 O66 Si W12
Calculated formula	C68 H102 N6 O68 Si W12
SMILES	c12ccccc1OCCOCCOCCOCCOCCO2.[NH4+].[NH4+].N#CC.O1c2c(OCCOCCOCCOCCOCC1)cccc2.[W]1234(=O)O[W]567(O[W]89%10%11(O[W]%12%13%14([O]%15%16[W]%17%18(O[W]%19%20%21(O3)(=O)O[W]3%22%23(O2)([O]2[Si]%24%25%26%16([O]%20[W]%16%20(O%19)(=O)(O%17)O[W](O1)(O6)([O]47%24)(=O)O[W](O%14)(O8)([O]%25%16)(O%20)(=O)[O]%11%26)([O]%10[W]2(O[W]%15(O%18)(=O)(O3)O%13)(O%22)(O9)(=O)O5)[O]%21%23)=O)(=O)O%12)=O)=O)=O.c12ccccc1OCCOCCOCCOCCOCCO2.[NH4+].[NH4+].N#CC.O1c2c(cccc2)OCCOCCOCCOCCOCC1
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	13.4862 ± 0.0018 Å
b	15.132 ± 0.002 Å
c	15.324 ± 0.002 Å
α	66.302 ± 0.002°
β	70.832 ± 0.002°
γ	74.559 ± 0.002°
Cell volume	2672 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.399
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
179548 (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 4/50/17.	4501709.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4501709.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501709.cif
36047	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501708, 4501709, 4501710, 4501711, 4501712 via cif-deposit CGI script.	4501709.cif