Crystallography Open Database

Information card for entry 6000494

Preview

Coordinates	6000494.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Vanadium phosphate
Chemical name	Hemiammoniumvanadyl(IV, V)phosphatesesquihydrate
Formula	H5 N0.5 O6.5 P V
Calculated formula	H3.75 N0.5 O6.85 P 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	6.9669 ± 0.0006 Å
b	17.6627 ± 0.0015 Å
c	8.9304 ± 0.0008 Å
α	90°
β	105.347 ± 0.001°
γ	90°
Cell volume	1059.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for all reflections	0.136
Weighted residual factors for significantly intense reflections	0.1349
Goodness-of-fit parameter for all reflections	1.337
Goodness-of-fit parameter for significantly intense reflections	1.368
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
176292 (current)	2016-02-09	cif/6/ (antanas@kurmis) Removing the _[local]_cod_text data item from multiple entries in range 6, since it held the same information as other data items in the entries (bibliography data items, for example). Also, bibliography was updated in several entries.	6000494.cif
171772	2015-12-31	cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries.	6000494.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.	6000494.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	6000494.cif
120070	2014-07-11	cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8.	6000494.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	6000494.cif
18542	2011-05-02	cif/6 Completing several CIFs with data downloaded from Inorg. Chem.	6000494.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	6000494.cif
878	2009-11-19	cif/6/ Splitting the corrected 6.cif file, adding the splitted range 6 files: cif_split_primitive -o 6/ < 6.cif	6000494.cif