Crystallography Open Database

Information card for entry 4076679

Preview

Coordinates	4076679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C168 H128 N16 Yb8
Calculated formula	C168 H128 N16 Yb8
SMILES	[CH]12=[CH]3[CH]4=[C]56C([C]78=[CH]9[CH]%10=[CH]%11[N]%127[Yb]7%13%14%15%16%17%18%1989%10%11[N]15[Yb]1589%10%112346%12%18[N]23[CH]5=[CH]8[CH]9=[C]%102C([C]24[N]51[CH]1=[CH]6[CH]=2[Yb]289%10%12%18%1134516[CH]1=[CH]2[CH]8=[C]29C([C]34=[CH]5[CH]6=[CH]8[N]%103[Yb]39%10%11%20%21%184568([N]%1212)[N]12[CH]9=[CH]%10[CH]%11=[C]%201C([C]14[N]53[CH]3=[CH]6[CH]=1[Yb]189%10%11%12%2124536[CH]2=[CH]1[CH]8=[C]19C([C]34=[CH]5[CH]6=[CH]8[N]%103[Yb]39%10%18%20%21%124568([N]%1121)[N]12[CH]9=[CH]%10[CH]%18=[C]%201C([C]14[N]53[CH]3=[CH]6[CH]=1[Yb]189%10%11%12%2124536[CH]2=[CH]1[CH]8=[C]19C([C]34=[CH]5[CH]6=[CH]8[N]%103[Yb]39%10%18%20%19%124568([N]47[CH]9=[CH]%10[CH]%18=[C]%204C([C]4%17[N]%133[CH]%14=[CH]%15[CH]%16=4)(c3ccccc3)c3ccccc3)[N]%1121)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Cyclic Di- and Mixed-Valent Ytterbium Complexes Supported by Dipyrrolide Ligands
Authors of publication	Freckmann, Dominique M. M.; Dubé, Tiffany; Bérubé, Christian D.; Gambarotta, Sandro; Yap, Glenn P. A.
Journal of publication	Organometallics
Year of publication	2002
Journal volume	21
Journal issue	6
Pages of publication	1240 - 1246
a	26.859 ± 0.003 Å
b	26.859 ± 0.003 Å
c	24.152 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	17423 ± 4 Å³
Cell temperature	236 ± 2 K
Ambient diffraction temperature	236 ± 2 K
Number of distinct elements	4
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1649
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
178655 (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 4/07/66.	4076679.cif
132291	2015-02-22	cif/4/07/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 4076679, 4076680, 4076681, 4076682, 4076683.	4076679.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076679.cif
54029	2012-04-20	cif/ Adding structures of 4076679, 4076680, 4076681, 4076682, 4076683 via cif-deposit CGI script.	4076679.cif