Crystallography Open Database

Information card for entry 4307065

Preview

Coordinates	4307065.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diacetyl-2-(4-N-methyl-3-thiosemicarbazonato)- 3-(4-N-amino-3-thiosemicarbazonato) zinc(II)
Formula	C7 H13 N7 S2 Zn
Calculated formula	C7 H13 N7 S2 Zn
Title of publication	Functionalized Bis(thiosemicarbazonato) Complexes of Zinc and Copper: Synthetic Platforms Toward Site-Specific Radiopharmaceuticals
Authors of publication	Jason P. Holland; Franklin I. Aigbirhio; Helen M. Betts; Paul D. Bonnitcha; Paul Burke; Martin Christlieb; Grant C. Churchill; Andrew R. Cowley; Jonathan R. Dilworth; Paul S. Donnelly; Jennifer C. Green; Josephine M. Peach; Sridhar R. Vasudevan; John E. Warren
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	465 - 485
a	9.8643 ± 0.0014 Å
b	14.627 ± 0.002 Å
c	17.117 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2469.7 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections	0.0607
Weighted residual factors for significantly intense reflections	0.0433
Weighted residual factors for all reflections included in the refinement	0.0433
Goodness-of-fit parameter for all reflections included in the refinement	1.1044
Diffraction radiation wavelength	0.8457 Å
Diffraction radiation type	synchrotron
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.	4307065.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307065.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307065.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.	4307065.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307065.cif