Crystallography Open Database

Information card for entry 4301038

Preview

Coordinates	4301038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H46 Na6 O37 Ti
Calculated formula	C18 H34 Na6 O37 Ti
Title of publication	Mononuclear Titanium(IV)‒Citrate Complexes from Aqueous Solutions: pH-Specific Synthesis and Structural and Spectroscopic Studies in Relevance to Aqueous Titanium(IV)‒Citrate Speciation
Authors of publication	Kefalas, E. T.; Panagiotidis, P.; Raptopoulou, C. P.; Terzis, A.; Mavromoustakos, T.; Salifoglou, A.
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	8
Pages of publication	2596 - 2605
a	15.511 ± 0.009 Å
b	15.58 ± 0.01 Å
c	9.848 ± 0.005 Å
α	85.35 ± 0.02°
β	76.53 ± 0.02°
γ	61.97 ± 0.02°
Cell volume	2042 ± 2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0775
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for all reflections	0.1825
Weighted residual factors for significantly intense reflections	0.1628
Goodness-of-fit parameter for all reflections	1.024
Goodness-of-fit parameter for significantly intense reflections	1.03
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
210208 (current)	2018-08-29	cif/4/30/ Updating bibliography in entries 4300328-4300329, 4301038-4301039. Marking entries 4300328-4300329 as duplicates of entries 4301038-4301039.	4301038.cif
179048	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/10.	4301038.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.	4301038.cif
120081	2014-07-11	Adding DOIs to range 4/30 structures.	4301038.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301038.cif
1523	2010-09-25	cif/{1,4} Updating unambiguously identified Inorg. Chem. 2005 structures from the recent Web deposition. Corrdinates of the sructures are not changed, only the bibliograpy and crystallographic information has been updated.	4301038.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4301038.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4301038.cif
14	2008-01-13	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4301038.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4301038.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4301038.cif