Crystallography Open Database

Information card for entry 4500697

Preview

Coordinates	4500697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 Mn2 O47.3 P3 U6
Calculated formula	C6 H6 Mn2 O47.3 P3 U6
Title of publication	Incorporation of Mn(II) and Fe(II) into Uranyl Carboxyphosphonates
Authors of publication	Alsobrook, Andrea N.; Alekseev, Evgeny V.; Depmeier, Wulf; Albrecht-Schmitt, Thomas E.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2358
a	26.4013 ± 0.0004 Å
b	26.4013 ± 0.0004 Å
c	26.4013 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	18402.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	204
Hermann-Mauguin space group symbol	I m -3
Hall space group symbol	-I 2 2 3
Residual factor for all reflections	0.0218
Residual factor for significantly intense reflections	0.0185
Weighted residual factors for significantly intense reflections	0.04
Weighted residual factors for all reflections included in the refinement	0.0411
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4500697.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4500697.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 {}'	4500697.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500697.cif
34590	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500697, 4500698, 4500699, 4500700, 4500701 via cif-deposit CGI script.	4500697.cif