Crystallography Open Database

Information card for entry 4510340

Preview

Coordinates	4510340.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[C6H7N4][Pr(C12H6O4)2(H2O)]×H2O
Chemical name	[C6H7N4][Pr(C12H6O4)2(H2O)]×H2O
Formula	C30 H23 N4 O10 Pr
Calculated formula	C30 H23 N4 O10 Pr
Title of publication	Three-Dimensional Extended Frameworks Constructed from Dinuclear Lanthanide(III) 1,4-Naphthalenedicarboxylate Units with Bis(2,2′-biimidazole) Templates: Syntheses, Structures, and Magnetic and Luminescent Properties
Authors of publication	Lu, Ying-Bing; Jian, Fang-Mei; Jin, Shuang; Zhao, Jun-Wei; Xie, Yong-Rong; Luo, Guo-Tian
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1684
a	11.179 ± 0.005 Å
b	15.482 ± 0.007 Å
c	16.052 ± 0.007 Å
α	90°
β	103.943 ± 0.004°
γ	90°
Cell volume	2696 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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 all reflections	0.0343
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
194586 (current)	2017-03-29	cif/4/51/03/ (antanas@echidna.ibt.lt) Replacing the "¡¤" substring with the "\\times " substring in the values of the _chemical_formula_moiety, _chemical_name_common and _chemical_name_systematic data items in entries 4510339, 4510340, 4510341.	4510340.cif
179650	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03.	4510340.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4510340.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).	4510340.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 {}'	4510340.cif
109051	2014-04-07	cif/ Adding structures of 4510339, 4510340, 4510341, 4510342, 4510343, 4510344, 4510345, 4510346 via cif-deposit CGI script.	4510340.cif