Crystallography Open Database

Information card for entry 7000728

Preview

Coordinates	7000728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 N6 Na O8 S2
Calculated formula	C24 H25 N6 Na O8 S2
SMILES	S(=O)(=O)([O-])c1ccc(N=Nc2ccc(N)cc2)cc1.S(=O)(=O)(c1ccc(N=Nc2ccc([NH3+])cc2)cc1)[O-].[Na+].O.O
Title of publication	Systematic investigation on the coordination chemistry of a sulfonated monoazo dye: Ligand-dominated d- and f-block derivatives
Authors of publication	Lü, Jian; Gao, Shui-Ying; Lin, Jing-Xiang; Shi, Lin-Xi; Cao, Rong; Batten, Stuart R.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	11
Pages of publication	1944 - 1953
a	33.554 ± 0.015 Å
b	11.965 ± 0.004 Å
c	14.577 ± 0.005 Å
α	90°
β	115.3 ± 0.004°
γ	90°
Cell volume	5291 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
179685 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/07.	7000728.cif
120435	2014-07-15	cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra.	7000728.cif
120433	2014-07-15	cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names.	7000728.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000728.cif
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	7000728.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7000728.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.	7000728.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000728.cif