Crystallography Open Database

Information card for entry 4311692

Preview

Coordinates	4311692.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ammonium ferrous titanium(IV)citrate
Formula	C36 H71 Fe N5 O51 Ti2
Calculated formula	C36 H71 Fe N5 O51 Ti2
SMILES	C1(C(=O)O[Ti]23(O1)(OC(C(=O)O2)(CC(=O)O)CC(=O)O)OC(C(=O)O3)(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O.[NH4+].[NH4+].[NH4+].[Fe]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.[Ti]123(OC(C(=O)O1)(CC(=O)O)CC(=O)[O-])(OC(C(=O)O2)(CC(=O)O)CC(=O)[O-])OC(C(=O)O3)(CC(=O)O)CC(=O)[O-].[NH4+].[NH4+].O.O
Title of publication	pH-Dependent Isolations and Spectroscopic, Structural, and Thermal Studies of Titanium Citrate Complexes
Authors of publication	Yuan-Fu Deng; Zhao-Hui Zhou; Hui-Lin Wan
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	6266 - 6273
a	15.4413 ± 0.0007 Å
b	15.441 Å
c	7.6252 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	1574.49 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	143
Hermann-Mauguin space group symbol	P 3
Hall space group symbol	P 3
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
179155 (current)	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 4/31/16.	4311692.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311692.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311692.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.	4311692.cif
3191	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311692 via cif-deposit CGI script.	4311692.cif