Crystallography Open Database

Information card for entry 4500346

Preview

Coordinates	4500346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H144 Na4 O32 Ta4
Calculated formula	C60 H132 Na4 O32 Ta4
SMILES	[Ta]12345[O]([Ta]678([O]1[Na]([O]6C(C(O7)(C)C)(C)C)([O]5C(C(O3)(C)C)(C)C)([OH]C)([OH]C)[OH]C)OC(C(O8)(C)C)(C)C)[Na]1([O]4C(C)(C(O2)(C)C)C)([O](C)[Na]2([O]3[Ta]456([O]7[Ta]893([O](C(C(O8)(C)C)(C)C)[Na]7([O]6C(C(O4)(C)C)(C)C)([OH]C)([OH]C)[OH]C)OC(C(O9)(C)C)(C)C)OC(C([O]25)(C)C)(C)C)([O]1C)([OH]C)[OH]C)([OH]C)[OH]C
Title of publication	Crystal Engineering of Nanomorphology for Complex Oxide Materials via Thermal Decomposition of Metal−Organic Frameworks. Case Study of Sodium Tantalate
Authors of publication	Nunes, Giovana G.; Seisenbaeva, Gulaim A.; Kessler, Vadim G.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	4
Pages of publication	1238
a	11.579 ± 0.002 Å
b	12.429 ± 0.003 Å
c	16.887 ± 0.004 Å
α	98.589 ± 0.004°
β	92.109 ± 0.004°
γ	111.937 ± 0.003°
Cell volume	2217.7 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1626
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
179534 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/03.	4500346.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 {}'	4500346.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500346.cif
34460	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500346, 4500347 via cif-deposit CGI script.	4500346.cif