Crystallography Open Database

Information card for entry 4310848

Preview

Coordinates	4310848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H11 Al3 Mn N O18 P4
Calculated formula	C3 H7 Al3 Mn N O18 P4
Title of publication	[C6N2H14]0.5.[MnAl3(PO4)4(H2O)2]: A Manganese(II)-Substituted Aluminophosphate with AFN Topology
Authors of publication	Lei Shi; Jiyang Li; Jihong Yu; Yi Li; Hong Ding; Ruren Xu
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	2703 - 2707
a	9.5121 ± 0.0006 Å
b	9.8819 ± 0.0006 Å
c	12.1172 ± 0.0007 Å
α	70.533 ± 0.004°
β	73.473 ± 0.004°
γ	82.328 ± 0.004°
Cell volume	1028.57 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1693
Weighted residual factors for all reflections included in the refinement	0.1877
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
192782 (current)	2017-03-02	cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items.	4310848.cif
179147	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/08.	4310848.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 {}'	4310848.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310848.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310848.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310848.cif
2340	2010-11-10	../uploads/cif-deposit/cod/cif Adding structures of 4310848 via cif-deposit CGI script.	4310848.cif