Crystallography Open Database

Information card for entry 4321747

Preview

Coordinates	4321747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H16 Mo2 N2 O11 U
Calculated formula	C5 H14 Mo2 N2 O11 U
Title of publication	New Layered Uranium(VI) Molybdates: Syntheses and Structures of (NH~3~(CH~2~)~3~NH~3~)(H~3~O)~2~(UO~2~)~3~(MoO~4~)~5~, C(NH~2~)~3~(OH)(MoO~4~), (C~4~H~12~N~2~)(UO~2~)(MoO~4~)~2~, and (C~5~H~14~N~2~)(UO~2~)(MoO~4~)~2.H~2~O
Authors of publication	P. Shiv Halasyamani; Robin J. Francis; Susan M. Walker; Dermot O'Hare
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	271 - 279
a	12.697 ± 0.001 Å
b	13.247 ± 0.001 Å
c	17.793 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2992.7 ± 0.4 Å³
Cell temperature	150 ± 0.2 K
Ambient diffraction temperature	150 ± 0.2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for all reflections	0.119
Weighted residual factors for significantly intense reflections	0.1186
Goodness-of-fit parameter for all reflections	1.415
Goodness-of-fit parameter for significantly intense reflections	1.432
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.	4321747.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.	4321747.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321747.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321747.cif
19551	2011-05-18	../uploads/cif-deposit/cod/cif Adding structures of 4321747 via cif-deposit CGI script.	4321747.cif