Crystallography Open Database

Information card for entry 4309006

Preview

Coordinates	4309006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H84 Cu2 N4 O26 V8
Calculated formula	C32 H80 Cu2 N4 O26 V8
Title of publication	Cyclic Polyvanadates Incorporating Template Transition Metal Cationic Species: Synthesis and Structures of Hexavanadate [PdV6O18]4-, Octavanadate [Cu2V8O24]4-, and Decavanadate [Ni4V10O30(OH)2(H2O)6]4-
Authors of publication	Taisei Kurata; Akira Uehara; Yoshihito Hayashi; Kiyoshi Isobe
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	2524 - 2530
a	13.7401 ± 0.0011 Å
b	22.488 ± 0.002 Å
c	18.5046 ± 0.0015 Å
α	90°
β	94.058 ± 0.002°
γ	90°
Cell volume	5703.4 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.1395
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for all reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections	0.833
Goodness-of-fit parameter for all reflections included in the refinement	0.874
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179128 (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 4/30/90.	4309006.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4309006.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4309006.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309006.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309006.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.	4309006.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309006.cif