Crystallography Open Database

Information card for entry 2105507

Preview

Coordinates	2105507.cif
Original IUCr paper	HTML

Structure parameters

Formula	H2 Na O4 P
Calculated formula	H2 Na O4 P
SMILES	O=P(O)(O)[O-].[Na+]
Title of publication	Experimental Electron Density Study of NaH~2~PO~4~ at 30 K
Authors of publication	Ichikawa, M.; Gustafsson, T.; Olovsson, I.
Journal of publication	Acta Crystallographica Section B
Year of publication	1998
Journal volume	54
Journal issue	1
Pages of publication	29 - 34
a	6.8093 ± 0.0008 Å
b	13.3936 ± 0.001 Å
c	7.2786 ± 0.001 Å
α	90°
β	92.827 ± 0.011°
γ	90°
Cell volume	663.01 ± 0.13 Å³
Cell temperature	30 K
Ambient diffraction temperature	30 K
Number of distinct elements	4
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	0.0207
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for all reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0303
Goodness-of-fit parameter for all reflections	1.202
Goodness-of-fit parameter for significantly intense reflections	1.202
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2105507.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.	2105507.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	2105507.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 {}'	2105507.cif
90900	2013-11-21	cif/ Adding structures of 2105507 via cif-deposit CGI script.	2105507.cif