Crystallography Open Database

Information card for entry 7008815

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Coordinates	7008815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C200 H216 Cu14 O28 P14 S14
Calculated formula	C200 H216 Cu14 O28 P14 S14
SMILES	c1(ccc(cc1)OC)P12=[O][Cu]3([P](c4ccccc4)(c4ccccc4)c4ccccc4)[S]45P6(c7ccc(OC)cc7)=[O][Cu]7([P](c8ccccc8)(c8ccccc8)c8ccccc8)[O]=P(OC(=O)C)(c8ccc(OC)cc8)[S]3[Cu]3([P](c8ccccc8)(c8ccccc8)c8ccccc8)[S]82[Cu]2[S]9[Cu]%10[S]1[Cu]5[S]1P5(c%11ccc(cc%11)OC)=[O][Cu]%11([P](c%12ccccc%12)(c%12ccccc%12)c%12ccccc%12)[S]%12P(OC(=O)C)(c%13ccc(OC)cc%13)=[O][Cu]%13([P](c%14ccccc%14)(c%14ccccc%14)c%14ccccc%14)[S]5%10[Cu]5[S]%10(P9(=[O]%13)c9ccc(OC)cc9)[Cu]%12([P](c9ccccc9)(c9ccccc9)c9ccccc9)[O]=P9(c%12ccc(cc%12)OC)[S]%12[Cu]%10[S]2P(c2ccc(OC)cc2)(=[O]3)[S]27[Cu]%12([S]6[Cu]1[S]59%11)[Cu]482.C1OCCC1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1
Title of publication	A strategy for the build-up of transition-metal complexes containing tripodal [ArPOS2]2- and [ArPS3]2- ligands (Ar = 4-anisyl).
Authors of publication	Shi, Weifeng; Shafaei-Fallah, Maryam; Anson, Christopher E.; Rothenberger, Alexander
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	24
Pages of publication	3909 - 3912
a	17.1353 ± 0.0009 Å
b	19.6186 ± 0.001 Å
c	20.0847 ± 0.0011 Å
α	95.756 ± 0.004°
β	111.961 ± 0.004°
γ	113.646 ± 0.004°
Cell volume	5481.6 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1149
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.2222
Weighted residual factors for all reflections included in the refinement	0.2526
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
179792 (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 7/00/88.	7008815.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008815.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008815.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008815.cif