Crystallography Open Database

Information card for entry 4303977

Preview

Coordinates	4303977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H52 Hf N8 O9
Calculated formula	C70 H52 Hf N8 O9
SMILES	[Hf]12345([n]6c7=C(c8n3c(C(=c3[n]2c(C(=c2n1c(=C(c6cc7)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc8)c1ccccc1)([O]=C(O4)c1ccc(N)cc1)OC(=[O]5)c1ccc(N)cc1.O=N(=O)c1ccccc1.O=N(=O)c1ccccc1.O
Title of publication	Routes to New Hafnium(IV) Tetraaryl Porphyrins and Crystal Structures of Unusual Phosphate-, Sulfate-, and Peroxide-Bridged Dimers
Authors of publication	Alexander Falber; Louis Todaro; Israel Goldberg; Michael V. Favilla; Charles Michael Drain
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	454 - 467
a	14.622 ± 0.003 Å
b	31.05 ± 0.006 Å
c	14.712 ± 0.003 Å
α	90°
β	119.58 ± 0.03°
γ	90°
Cell volume	5809 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0614
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179077 (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 4/30/39.	4303977.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303977.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303977.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.	4303977.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4303977.cif