Crystallography Open Database

Information card for entry 7003532

Preview

Coordinates	7003532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H80 B20 N8 O4 Zr2
Calculated formula	C56 H80 B20 N8 O4 Zr2
SMILES	[Zr]12345678([C]9%10%11%12[C]%13%14%15(C(C)(C)[c]%161[cH]5[cH]4[cH]3[cH]2%16)[BH]12%11[BH]34%15[BH]5%11%13[BH]%13%12%14[BH]%12%14%11[BH]%1145[BH]423[BH]291[BH]%10%13%12[BH]%14%1142)[N](c1ccccc1)=C(N(C)CCN(C)C1O[Zr]23459%10([C]%11%12%13%14[C]%15%16%17(C(C)(C)[c]%183[cH]9[cH]2[cH]5[cH]4%18)[BH]234[BH]59%15[BH]2%15%16[BH]2%11%17[BH]%11%16%14[BH]%149%15[BH]945[BH]4%123[BH]%132%11[BH]%16%1494)(OC(N(CCN(C(=[N]8c2ccccc2)O6)C)C)=[N]%10c2ccccc2)[N]=1c1ccccc1)O7
Title of publication	Synthesis, structure, and reactivity of Group 4 metallacycles incorporating a Me2C-linked cyclopentadienyl-carboranyl ligand
Authors of publication	Sit, Mei-Mei; Chan, Hoi-Shan; Xie, Zuowei
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	11
Pages of publication	1454 - 1464
a	10.8957 ± 0.0015 Å
b	17.104 ± 0.002 Å
c	20.437 ± 0.003 Å
α	73.668 ± 0.003°
β	80.768 ± 0.004°
γ	74.872 ± 0.003°
Cell volume	3512.7 ± 0.8 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	0.1446
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	0.841
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
179739 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/35.	7003532.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003532.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003532.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.	7003532.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003532.cif