Crystallography Open Database

Information card for entry 6000515

Preview

Coordinates	6000515.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dirubidium dizinc tri monohydrogenphosphate
Formula	H3 O12 P3 Rb2 Zn2
Calculated formula	H3 O12 P3 Rb2 Zn2
Title of publication	New rubidium zinc hydrogen phosphate, Rb2Zn2(HPO4)(3): Synthesis, crystal structure, and P-31 single-crystal nmr
Authors of publication	Torben R. Jensen; Rita G. Hazell; Thomas Vosegaard; Hans J. Jakobsen
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2026 - 2032
a	12.588 ± 0.0004 Å
b	12.717 ± 0.0008 Å
c	7.5827 ± 0.0008 Å
α	90°
β	96.1 ± 0.001°
γ	90°
Cell volume	1207 ± 0.1 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.045
Goodness-of-fit parameter for significantly intense reflections	1.37
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.	6000515.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.	6000515.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	6000515.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 {}'	6000515.cif
120070	2014-07-11	cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8.	6000515.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	6000515.cif
18283	2011-04-28	cif/6 Completing entry 6000515 with data downloaded from Inorg. Chem.	6000515.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.	6000515.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	6000515.cif