Crystallography Open Database

Information card for entry 4321133

Preview

Coordinates	4321133.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Vanadium phosphate
Chemical name	Diammoniumbis(triaquovanadyl)aquovanadylbis(vanadyldiphosphate) trihydrate'
Formula	H28 N2 O31 P4 V5
Calculated formula	N O5.6 P0.8 V
Title of publication	A Hydrothermal Investigation of the 1/2V~2~O~5~-H~2~C~2~O~4~ / H~3~PO~4~ / NH~4~OH System: Synthesis and Structures of (NH~4~)VOPO~4~1.5H~2~O, (NH~4~) (NH~4~)~0.5~VOPO~4~1.5H~2~O, (NH~4~)~2~[VO(H~2~O)~3~]~2~[VO(H~2~O)][VO(PO~4~)~2~]~2~3H~2~O, and (NH~4~)~2~[VO(HPO~4~)]~2~(C~2~O~4~)H~2~O
Authors of publication	Junghwan Do; Ranko P. Bontchev; Allan J. Jacobson
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	3230 - 3237
a	10.2523 ± 0.0009 Å
b	12.2626 ± 0.0011 Å
c	12.3615 ± 0.0011 Å
α	69.041 ± 0.002°
β	65.653 ± 0.002°
γ	87.789 ± 0.002°
Cell volume	1311.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for all reflections	0.1767
Weighted residual factors for significantly intense reflections	0.1592
Goodness-of-fit parameter for all reflections	1.149
Goodness-of-fit parameter for significantly intense reflections	1.277
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
179314 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/11.	4321133.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.	4321133.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321133.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321133.cif
18482	2011-05-01	../uploads/cif-deposit/cod/cif Adding structures of 4321133 via cif-deposit CGI script.	4321133.cif