Crystallography Open Database

Information card for entry 4329537

Preview

Coordinates	4329537.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sodium praseodymium methylenediphosphonate
Formula	C H4 Na O7 P2 Pr
Calculated formula	C H4 Na O7 P2 Pr
Title of publication	Periodic Trends in Lanthanide and Actinide Phosphonates: Discontinuity between Plutonium and Americium
Authors of publication	Juan Diwu; Daniel J. Grant; Shuao Wang; Laura Gagliardi; Thomas E. Albrecht-Schmitt
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6906 - 6915
a	6.76 ± 0.008 Å
b	15.134 ± 0.018 Å
c	6.748 ± 0.008 Å
α	90°
β	90.703 ± 0.012°
γ	90°
Cell volume	690.3 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1424
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
179398 (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 4/32/95.	4329537.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 {}'	4329537.cif
78594	2013-04-02	cif/ Adding structures of 4329537 via cif-deposit CGI script.	4329537.cif