Crystallography Open Database

Information card for entry 4110066

Preview

Coordinates	4110066.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cmpd_10
Formula	C34 H60 Br2 Hf2 N6
Calculated formula	C34 H60 Br2 Hf2 N6
SMILES	[Hf]123456(Br)([N]7[Hf]89%10%11%12(Br)([N]1=7)([N](=C(N8C(C)C)C)C(C)C)[cH]1[c]%12([c]%11([c]%10([c]91C)C)C)C)([N](=C(N2C(C)C)C)C(C)C)[cH]1[c]6([c]5([c]4([c]31C)C)C)C
Title of publication	Extreme N\τbN Bond Elongation and Facile N-Atom Functionalization Reactions within Two Structurally Versatile New Families of Group 4 Bimetallic "Side-on-Bridged" Dinitrogen Complexes for Zirconium and Hafnium
Authors of publication	Masakazu Hirotsu; Philip P. Fontaine; Peter Y. Zavalij; Lawrence R. Sita
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12690 - 12692
a	10.5064 ± 0.001 Å
b	32.344 ± 0.003 Å
c	11.6972 ± 0.0011 Å
α	90°
β	95.079 ± 0.001°
γ	90°
Cell volume	3959.3 ± 0.6 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	5
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	0.03
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0424
Weighted residual factors for all reflections included in the refinement	0.045
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
178871 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/00.	4110066.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4110066.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110066.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110066.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110066.cif