Crystallography Open Database

Information card for entry 4324412

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Coordinates	4324412.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(μ~2~-(1,1'-ferrocenyl)-bis((nonacarbonyl)-dirhenium-oxy-methylidene)-O,O')- bis(η^5^-cyclopentadienyl)-titanium dihydrate
Formula	C40 H22 Fe O22 Re4 Ti
Calculated formula	C40 H18 Fe O22 Re4 Ti
SMILES	[Re]([Re](C#[O])(C#[O])(C#[O])(C#[O])C1=[O][Ti]23456789([O]=C([Re]([Re](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C#[O])[c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([c]%101[cH]%13[cH]%14[CH]%15[cH]%16%10)[cH]%12[cH]%17[cH]%11%18)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].O.O
Title of publication	Synthesis, Characterization, and Structural Studies of Multimetallic Ferrocenyl Carbene Complexes of Group VII Transition Metals
Authors of publication	Daniela I. Bezuidenhout; Simon Lotz; Marilé Landman; David C. Liles
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	1521 - 1533
a	10.7406 ± 0.0007 Å
b	12.1924 ± 0.0008 Å
c	18.4356 ± 0.0012 Å
α	90.906 ± 0.001°
β	94.732 ± 0.001°
γ	95.665 ± 0.001°
Cell volume	2393.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179347 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/44.	4324412.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324412.cif
41120	2012-03-12	../uploads/cif-deposit/cod/cif Adding structures of 4324412 via cif-deposit CGI script.	4324412.cif