Crystallography Open Database

Information card for entry 4075727

Preview

Coordinates	4075727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C212 H246 Cu20 Fe4 O8 P10 Se14
Calculated formula	C212 H246 Cu20 Fe4 O8 P10 Se14
SMILES	[c]123[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[Se]12[Cu]4567[Cu]89%10%11%12%13%14[Cu]%15%16%17%18%19[Cu]%20%21([P](c%22ccccc%22)(c%22ccccc%22)CC)[Se]%2235[Cu]35%23%247[Cu]7%25%26%27([P](c%28ccccc%28)(c%28ccccc%28)CC)[Cu]%28%29%30%31%32[Cu]%33%34%35%11[Cu]%11149([Cu]2([P](c1ccccc1)(c1ccccc1)CC)([P](c1ccccc1)(CC)c1ccccc1)[Se]%35%11[c]12[cH]4[cH]9[cH]%11[cH]1[Fe]1%35%36%37249%11[c]2([cH]1[cH]%35[cH]%36[cH]%372)[Se]%30%34[Cu]1%28([P](c2ccccc2)(c2ccccc2)CC)[Se]249[Cu]%11%28%30%34%10[Cu]8%15([P](c8ccccc8)(c8ccccc8)CC)([Se]6%12%17%21)([Se]%13%33%11[Cu]2%28[P](c2ccccc2)(CC)c2ccccc2)[Se]268%19%34[Cu]%10%11%129%30[Cu]9%1337%292([Cu]2376%10[Cu]([P](c6ccccc6)(c6ccccc6)CC)([P](c6ccccc6)(c6ccccc6)CC)([Se]%113[c]36[cH]%10[cH]%11[cH]%15[cH]3[Fe]3%17%19%216%10%11%15[c]64[cH]%21[cH]%19[cH]%17[cH]36)[Se]37[c]46[cH]7[cH]%10[Fe]%11%15%17%19%2147([c]4([cH]%11[cH]%15[cH]%17[cH]%194)[Se]%16%20[Cu]%188923[Se]%23%27%13[Cu]%22%24[P](c2ccccc2)(c2ccccc2)CC)[cH]6[cH]%10%21)[Se]%25%311%12)[Se]%145%26%32.C1OCCC1.C1COCC1.C1OCCC1.O1CCCC1.C1CCCO1.C1COCC1.C1OCCC1.O1CCCC1
Title of publication	Ferrocenyl-Passivated Nanoclusters: Synthesis of [Cu20Se6(Se2fc)4(PR2R‘)10] and [Cu40Se12(Se2fc)8(PPh3)9]
Authors of publication	Wallbank, Andrew I.; Borecki, Aneta; Taylor, Nicholas J.; Corrigan, John F.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	5
Pages of publication	788
a	17.6298 ± 0.0004 Å
b	18.2844 ± 0.0003 Å
c	19.013 ± 0.0005 Å
α	79.948 ± 0.001°
β	89.293 ± 0.001°
γ	63.643 ± 0.001°
Cell volume	5392.7 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1461
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
178646 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/57.	4075727.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075727.cif
50638	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075727, 4075728, 4075729 via cif-deposit CGI script.	4075727.cif