Crystallography Open Database

Information card for entry 7002402

Preview

Coordinates	7002402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H48 Cu2 I2 N8 S4
Calculated formula	C52 H48 Cu2 I2 N8 S4
Title of publication	Spectroscopy and structures of two complete families, one mononuclear, the other binuclear, of 1 : 2 CuX : dptu stoichiometry (X = Cl, Br, I; ‘dptu’ = N,N′-diphenylthiourea)
Authors of publication	Bowmaker, Graham A.; Chaichit, Narongsak; Hanna, John V.; Pakawatchai, Chaveng; Skelton, Brian W.; White, Allan H.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	39
Pages of publication	8308 - 8316
a	11.9993 ± 0.0002 Å
b	12.1609 ± 0.0003 Å
c	18.4265 ± 0.0004 Å
α	90°
β	106.447 ± 0.002°
γ	90°
Cell volume	2578.82 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1054
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179724 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/24.	7002402.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002402.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002402.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002402.cif