Crystallography Open Database

Information card for entry 4075728

Preview

Coordinates	4075728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C160 H302 Cu20 Fe4 P10 Se14
Calculated formula	C160 H302 Cu20 Fe4 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%111[Cu]1%12%13%14[Cu]%15%16%17%18%19[Cu]%20%21%22%23([P](CCCC)(CCCC)CCCC)[Cu]%24%25%26%274[Cu]([P](CCCC)(CCCC)CCCC)([Se]35%24)[Se]3%22%26[Cu]45%22%24[Cu]%26%28%29%30%31[Cu]%32%33%34%35[Se]%18%21([Cu]%15([P](CCCC)(CCCC)CCCC)[Se]1%16[c]1%15[cH]%16[cH]%18[cH]%21[cH]1[Fe]1%36%37%38%15%16%18%21[c]%15([cH]1[cH]%36[cH]%37[cH]%38%15)[Se]8%12[Cu]2%10([P](CCCC)(CCCC)CCCC)[P](CCCC)(CCCC)CCCC)[Cu]%19%23%2735%26%32[Se]12%30[Cu]358%104[Cu]4%12%156%11%13([Se]9%17%20%25)[Cu]69%11%331[Cu]1([P](CCCC)(CCCC)CCCC)[Se]%349[c]9%13[cH]%16[cH]%17[cH]%18[cH]9[Fe]9%19%20%21%13%16%17%18[c]%13([cH]9[cH]%19[cH]%20[cH]%21%13)[Se]%28%35[Cu]%31([P](CCCC)(CCCC)CCCC)([P](CCCC)(CCCC)CCCC)[Se]%24%29[c]9%13[cH]%16[cH]%17[cH]%18[cH]9[Fe]9%19%20%21%13%16%17%18[c]%13([cH]%21[cH]%20[cH]%19[cH]9%13)[Se]%228[Cu]5([P](CCCC)(CCCC)CCCC)[Se]7%10%12[Cu]2346([P](CCCC)(CCCC)CCCC)[Se]%14%15%111
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	19.5503 ± 0.0012 Å
b	18.969 ± 0.0011 Å
c	26.5963 ± 0.0016 Å
α	90°
β	99.437 ± 0.0001°
γ	90°
Cell volume	9729.7 ± 1 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0503
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0518
Weighted residual factors for all reflections included in the refinement	0.0529
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	4075728.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075728.cif
50638	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075727, 4075728, 4075729 via cif-deposit CGI script.	4075728.cif