Crystallography Open Database

Information card for entry 1512902

Preview

Coordinates	1512902.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(3) Hf4(O)(cat)6(cat-H)2(py)4
Formula	C68 H52 Hf4 N4 O17
Calculated formula	C68 H52 Hf4 N4 O17
SMILES	[Hf]123456([O]78[Hf]9%10%11([O]1c1ccccc1O2)([O]5c1ccccc1O9)(Oc1ccccc1[O]%10[Hf]1258([O]8[Hf]97([O]4c4c(O3)cccc4)([O]%11c3ccccc3O9)(Oc3ccccc83)([O]1c1ccccc1O2)[n]1ccccc1)(Oc1ccccc1[O]65)[n]1ccccc1)[n]1ccccc1)[n]1ccccc1
Title of publication	Catechol derivatives of Group 4 and 5 compounds
Authors of publication	Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland
Journal of publication	Polyhedron
Year of publication	2005
Journal volume	24
Journal issue	10
Pages of publication	1143 - 1152
a	22.96 ± 0.008 Å
b	15.372 ± 0.005 Å
c	27.916 ± 0.01 Å
α	90°
β	100.058 ± 0.006°
γ	90°
Cell volume	9701 ± 6 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1458
Residual factor for significantly intense reflections	0.112
Weighted residual factors for significantly intense reflections	0.2854
Weighted residual factors for all reflections included in the refinement	0.3038
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512902.cif
91064	2013-12-06	cif/ Adding structures of 1512900, 1512901, 1512902, 1512903, 1512904 via cif-deposit CGI script.	1512902.cif