Crystallography Open Database

Information card for entry 7001411

Preview

Coordinates	7001411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H38 Cl2 Cu3 F3 I3 N3 S3
Calculated formula	C31 H38 Cl2 Cu3 F3 I3 N3 S3
SMILES	[Cu]123[I][Cu]45[I][Cu]6([I]1)[N]1(C[N]2(CC[S]3Cc2ccccc2F)C[N]4(CC[S]5Cc2ccccc2F)C1)CC[S]6Cc1ccccc1F.C(Cl)Cl
Title of publication	Triangular tricopper(i) clusters supported by donor-substituted triazacyclohexanes
Authors of publication	Köhn, Randolf D.; Tomás Laudo, Lorena; Pan, Zhida; Speiser, Fredy; Kociok-Köhn, Gabriele
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	23
Pages of publication	4556 - 4568
a	12.7869 ± 0.0001 Å
b	12.8842 ± 0.0001 Å
c	24.9879 ± 0.0003 Å
α	90°
β	98.349 ± 0.001°
γ	90°
Cell volume	4073.1 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
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	0.0937
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1491
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179712 (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 7/00/14.	7001411.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001411.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001411.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001411.cif