Crystallography Open Database

Information card for entry 4302653

Preview

Coordinates	4302653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H168 Cl8 Mn10 O62 Zr10
Calculated formula	C72 H168 Cl8 Mn10 O62 Zr10
SMILES	[O]123[Mn]456[Cl][Mn]789[O]%10%11[Zr]%12%13%141([O]1[Zr]%15%16%172([O]4(CCOC)[Mn]2(Cl)([O]5CCOC)[O](CC[O]%152)C)[O]2[Zr]45%153([O]3%12[Zr]%12%18%19%20([O]%21[Zr]%22%23%24%25%26[O]%27[Zr]%28%29%30%31([O]%13%12[Zr]%12%13%321([O]1%20[Mn]%20([Cl][Mn]%33([O]%19%22%28)([O]%30CCOC)[O]%24(CCOC)[Mn]%19(Cl)([O]%33CCOC)[O](CC[O]%25%19)C)([O]%32CCOC)[O](CC[O]%20[Zr]%19%2021([O]4%18[Mn](Cl)([O]%15CCOC)[O]%19CCOC)[O]%16%12[Mn]12(Cl)([O](CC[O]%201)C)[O](CC[O]%172)C)C)[O](CC[O]%29%13)C)[O]1%14[Mn](Cl)([O]%31CCOC)[O](CCOC)[Zr]2%11%271([O]%23([Mn]14(Cl)([O](CC[O]21)C)[O](CC[O]%264)C)[Zr]1%103%21([O](CC[O]51)C)[O]8CCOC)[O]9CC[O]7C)OCCOC)[O]6CCOC)OCCOC
Title of publication	Cyclopentadienyl/Alkoxo Ligand Exchange in Group 4 Metallocenes: A Convenient Route to Heterometallic Species
Authors of publication	Piotr Sobota; Anna Drąg-Jarząbek; Łukasz John; Józef Utko; Lucjan B. Jerzykiewicz; Marek Duczmal
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	6584 - 6593
a	14.285 ± 0.004 Å
b	15.639 ± 0.005 Å
c	17.235 ± 0.006 Å
α	116.46 ± 0.03°
β	94.63 ± 0.02°
γ	100.02 ± 0.03°
Cell volume	3339 ± 2 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.128
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	0.852
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
179064 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/26.	4302653.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302653.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302653.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4302653.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302653.cif