Crystallography Open Database

Information card for entry 4301084

Preview

Coordinates	4301084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H172 Cu4 Ge2 N12 O82 W18
Calculated formula	C48 Cu4 Ge2 N12 O82 W18
SMILES	C(CCC)[NH3+].C([NH3+])CCC.C([NH3+])CCC.[NH3+]CCCC.[NH3+]CCCC.[NH3+]CCCC.O=[W]1234O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11([O]%129[W]9(O8)(=O)(O%10)O[W]8%10(O2)([O]24[W]4(O3)(=O)(O8)O[W]38(O5)([O]57[W](O6)(=O)(O3)(O1)[O]1[Cu]367[O]8[Cu]8%13%14([O]%15[Cu]%16(O%10)(O9)[O]8([Ge]%1225)[Cu]251(O%11)O[W]189(O[W]%10%11%12(=O)O[W]%17%18%19(=O)O[W]%20%21(=O)(O%10)O[W]%10%22([O]%23%20[W](O%21)(=O)(O%22)(O[W](O%11)([O]1%12[Ge]%23([O]1%19[W](O%17)(=O)(O9)(O[W]1%15(O%18)(=O)O%10)[O]%162)[O]3%135)(=O)(O8)O7)O6)(=O)O%14)=O)O4)=O)=O)=O.O.O.O.O.O.O.O.C(CCC)[NH3+].C(CCC)[NH3+].C([NH3+])CCC.[NH3+]CCCC.[NH3+]CCCC.[NH3+]CCCC.O.O.O.O.O.O.O
Title of publication	Structure and Magnetism of [n-BuNH3]12[Cu4(GeW9O34)2].14H2O Sandwiching a Rhomblike Cu48+ Tetragon through α-Keggin Linkage
Authors of publication	Toshihiro Yamase; Hiroko Abe; Eri Ishikawa; Hiroyuki Nojiri; Yuhgo Ohshima
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	138 - 148
a	12.598 ± 0.007 Å
b	16.115 ± 0.01 Å
c	16.337 ± 0.01 Å
α	108.74 ± 0.007°
β	94.934 ± 0.006°
γ	98.701 ± 0.008°
Cell volume	3072 ± 3 Å³
Cell temperature	300 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1018
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.2196
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4301084.cif
120081	2014-07-11	Adding DOIs to range 4/30 structures.	4301084.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301084.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301084.cif