Crystallography Open Database

Information card for entry 7000378

Preview

Coordinates	7000378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H111 Hf3 N7 O82 P2 W18
Calculated formula	C16 Hf3 N4 O79 P2 W18
SMILES	CC[NH2+]CC.CC[NH2+]CC.O=[W]123O[W]45(=O)O[W]67(=O)(O1)O[W]189(=O)O[W]%10(O5)(=O)O[W]5(O4)(=O)O[W]4%11(O2)(=O)O[W]2(O3)(=O)O[W](O6)(=O)(O1)(=[O][Hf]136(O[Hf]%12%13([O]=4)([O]=5)[O]=[W]45%14(O[W]%15%16%17(=O)O[W]%18%19(=O)O[W]%20(=O)(O%15)O[W]%15(=O)(O[W](O%18)(=O)(O[W]%18(O%19)(=O)O[W](O%16)(=O)(O4)(=[O][Hf]([O]=%10)([O]=8)(O1)([O]=%18)O%12)[O]=P(O%15)(O%14)O%17)=[O]6)(O[W](O%20)(=O)(O5)=[O]%13)=[O]3)=O)[O]=2)[O]=P(O%11)(O9)O7.O.O.O.O.CC[NH2+]CC.CC[NH2+]CC.O.O.O.O
Title of publication	Sandwich-type HfIV and ZrIVcomplexes composed of tri-lacunary Keggin polyoxometalates: structure of [M3(μ-OH)3(A-α-PW9O34)2]9− (M = Hf and Zr)
Authors of publication	Saku, Yoshio; Sakai, Yoshitaka; Shinohara, Akira; Hayashi, Kunihiko; Yoshida, Shoko; Kato, Chika N.; Yoza, Kenji; Nomiya, Kenji
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	5
Pages of publication	805 - 813
a	29.244 ± 0.006 Å
b	36.649 ± 0.007 Å
c	38.215 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	40957 ± 14 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
209569 (current)	2018-08-11	cif/7/ Updating bibliography in entries 7000378-7000379, 7030636-7030637. Marking entries 7030636-7030637 as duplicates of entries 7000378-7000379.	7000378.cif
179681	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/03.	7000378.cif
120435	2014-07-15	cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra.	7000378.cif
120433	2014-07-15	cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names.	7000378.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000378.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.	7000378.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000378.cif