Crystallography Open Database

Information card for entry 4077635

Preview

Coordinates	4077635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H60 Cl8 N8 O12 Re4 Sn
Calculated formula	C52 H58 Cl2 N8 O4 Re2 Sn
SMILES	[n]1(cc(ccc1)C)[Re](=O)(=[O][Sn]([O]=[Re](C[n+]1cc(ccc1)C)([n]1cc(ccc1)C)([n]1cccc(c1)C)([n]1cc(ccc1)C)=O)(C)(C)(Cl)Cl)(C[n+]1cc(ccc1)C)([n]1cc(ccc1)C)[n]1cccc(c1)C
Title of publication	Acidic C−H Activation of Methyltrioxorhenium(VII): Isolation and Characterization of Two Compounds Having the Novel Group C5H5N−CH2−ReO2Coordinated to Tin(IV)
Authors of publication	Zhang, Cungen; Guzei, Ilia A.; Espenson, James H.
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	25
Pages of publication	5257
a	16.0805 ± 0.0007 Å
b	9.5146 ± 0.0004 Å
c	24.184 ± 0.0011 Å
α	90°
β	108.163 ± 0.001°
γ	90°
Cell volume	3515.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1733
Weighted residual factors for all reflections included in the refinement	0.1811
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	4077635.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077635.cif
54650	2012-04-28	cif/ Adding structures of 4077634, 4077635 via cif-deposit CGI script.	4077635.cif