Crystallography Open Database

Information card for entry 4077648

Preview

Coordinates	4077648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H112 Li3 N10 O2 Sm3
Calculated formula	C93 H112 Li3 N10 O2 Sm3
SMILES	[Sm]123456789%10%11N%12%13%14[Sm]%15%16%17%18%19%20%21(N%221%14[Sm]1%14%23%24%25%26%27%28%29%30%31%12n%12c%32C%33([C]%34%29[N]%23([Li]%22)[C]%27(C%22([C]%23%11=[CH]%10[CH]9=[C]8([N]3%14%23)C3([C]8%26[N]1([C]%24(C1(c%12cc%32)CCCCC1)=[CH]%25[CH]%30=8)[Li]%13)CCCCC3)CCCCC%22)=[CH]%31[CH]%28=%34)CCCCC%33)[N]1([Li]([O]3CCCC3)[O]3CCCC3)[C]3%18C8(c9n%17c(C%10([C]%117=[CH]6[CH]5=[C]4([N]2%16%11)C2(c4n%15c(C5([C]%211=[CH]%20[CH]%19=3)CCCCC5)cc4)CCCCC2)CCCCC%10)cc9)CCCCC8.O1CCCC1
Title of publication	Dinitrogen Labile Coordination versus Four-Electron Reduction, THF Cleavage, and Fragmentation Promoted by a (calix-tetrapyrrole)Sm(II) Complex
Authors of publication	Guan, Jingwen; Dubé, Tiffany; Gambarotta, Sandro; Yap, Glenn P. A.
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	23
Pages of publication	4820 - 4827
a	13.286 ± 0.002 Å
b	29.145 ± 0.004 Å
c	22.784 ± 0.003 Å
α	90°
β	103.602 ± 0.002°
γ	90°
Cell volume	8575 ± 2 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 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	0.0519
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
178665 (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 4/07/76.	4077648.cif
132292	2015-02-22	cif/4/07/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 4077644, 4077645, 4077646, 4077647, 4077648.	4077648.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077648.cif
54653	2012-04-28	cif/ Adding structures of 4077644, 4077645, 4077646, 4077647, 4077648 via cif-deposit CGI script.	4077648.cif