Crystallography Open Database

Information card for entry 2232911

Preview

Coordinates	2232911.cif
Structure factors	2232911.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Di-μ-hydroxido-bis[tris(4,4,4-trifluoro-1-phenylacetylacetonato- κ^2^<i>O</i>,<i>O</i>')hafnium(IV)] dimethylformamide disolvate
Formula	C66 H52 F18 Hf2 N2 O16
Calculated formula	C66 H52 F18 Hf2 N2 O16
SMILES	C(C1=[O][Hf]234(OC(=C1)c1ccccc1)([O]=C(C(F)(F)F)C=C(O2)c1ccccc1)([O]=C(C(F)(F)F)C=C(O3)c1ccccc1)[OH][Hf]123([O]=C(C(F)(F)F)C=C(c5ccccc5)O1)([O]=C(C(F)(F)F)C=C(O2)c1ccccc1)([O]=C(C(F)(F)F)C=C(O3)c1ccccc1)[OH]4)(F)(F)F.N(C=O)(C)C.N(C=O)(C)C
Title of publication	Di-μ-hydroxido-bis[tris(4,4,4-trifluoro-1-phenylacetylacetonato-κ^2^<i>O</i>,<i>O</i>')hafnium(IV)] dimethylformamide disolvate
Authors of publication	Viljoen, J. Augustinus; Visser, Hendrik G.; Roodt, Andreas
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	12
Pages of publication	m1822 - m1823
a	12.4143 ± 0.0003 Å
b	19.244 ± 0.005 Å
c	17.503 ± 0.005 Å
α	90°
β	122.937 ± 0.005°
γ	90°
Cell volume	3509.4 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0468
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181251 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/29.	2232911.cif 2232911.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2232911.cif 2232911.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232911.cif 2232911.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2232911.cif 2232911.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2232911.cif 2232911.hkl
31795	2012-01-02	../uploads/cif-deposit/cod/cif Adding structures of 2232911 via cif-deposit CGI script.	2232911.cif