Crystallography Open Database

Information card for entry 7205528

7205527 << 7205528 >> 7205529

Preview

Coordinates	7205528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 N5 O40 P W12
Calculated formula	C19 H24 N5 O40 P W12
SMILES	P(=O)([O-])([O-])[O-].C(#N)C.O=[W]123O[W]45(O[W]67(=O)O[W]8(O5)(=O)O[W]59(=O)O[W]%10(O[W]%11(O2)(O[W](O6)(O3)(=O)O[W]2(O7)(O[W](O%11)(=O)(O[W](O8)(O5)(=O)O2)O%10)=O)=O)(=O)O[W](O1)(O4)(O9)=O)=O.c1cc[nH+]cc1.c1cc[nH+]cc1.C(#N)C.c1cc[nH+]cc1
Title of publication	Combined XRD and infrared studies of pyridinium species in (PyH)(3)[PW(12)O(40)] single crystals.
Authors of publication	Pichon, Céline; Mialane, Pierre; Marrot, Jérôme; Binet, Claude; Vimont, Alexandre; Travert, Arnaud; Lavalley, Jean-Claude
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2011
Journal volume	13
Journal issue	1
Pages of publication	322 - 327
a	23.5058 ± 0.0004 Å
b	14.3158 ± 0.0004 Å
c	16.6984 ± 0.0005 Å
α	90°
β	119.933 ± 0.002°
γ	90°
Cell volume	4869.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
180386 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/55.	7205528.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205528.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205528.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7205528.cif
14723	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 7205528, 7205529 via cif-deposit CGI script.	7205528.cif