Crystallography Open Database

Information card for entry 7225181

Preview

Coordinates	7225181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H89 Fe2 N8 O101 P2 Tb W20
Calculated formula	C8 Fe2 N4 O94.6667 P2 Tb W20
SMILES	[Tb]1234567[O]=[W]89%10(=O)O[W]%11%12%13(=O)O[W]%14%15(=O)(O%10)[O]%10%16[W]%17(=O)(=[O]2)(O%15)O[W]2%15(=O)(=[O]1)O[W]1%18%19(=O)O[W]%20%21(=O)(O%12)O[Fe]%12(O%18)(O8)([O]9=P8%10[O]%13%20[W]9(=O)(O%11)(O%21)O[W](=O)(O1)(O2)([O]8%15%19)O[W]%16(=O)(O9)(O%14)O%17)[O]3[C@@H](C(=O)O%12)[C@H]3[O]7[Fe]127(OC3=O)O[W]389(=O)O[W]%10%11(=O)(O1)O[W]1%12%13(=O)O[W]%14%15(=O)(O9)O[W]9%16(=O)(O3)O[W]3%17%18(=O)[O]%19%20[W](=O)(=[O]6)(O%17)(O[W]%19(O%15)(O3)(O%12)=O)O[W](O%10)(=[O]5)(O1)(=O)[O]%11%13P%20([O]8%14%16)=[O]7[W](=[O]4)(O9)(O2)(O%18)=O.NCCN.O.O.O.O.O.O.O.O.NCCN.O.O.O.O.O.O.O.[Tb]1234567[O]=[W]89%10(=O)O[W]%11%12%13(=O)O[W]%14%15(=O)(O%10)[O]%10%16[W]%17(=O)(=[O]2)(O%15)O[W]2%15(=O)(=[O]1)O[W]1%18%19(=O)O[W]%20%21(=O)(O%12)O[Fe]%12(O%18)(O8)([O]9=P8%10[O]%13%20[W]9(=O)(O%11)(O%21)O[W](=O)(O1)(O2)([O]8%15%19)O[W]%16(=O)(O9)(O%14)O%17)[O]3[C@H](C(=O)O%12)[C@@H]3[O]7[Fe]127(OC3=O)O[W]389(=O)O[W]%10%11(=O)(O1)O[W]1%12%13(=O)O[W]%14%15(=O)(O9)O[W]9%16(=O)(O3)O[W]3%17%18(=O)[O]%19%20[W](=O)(=[O]6)(O%17)(O[W]%19(O%15)(O3)(O%12)=O)O[W](O%10)(=[O]5)(O1)(=O)[O]%11%13P%20([O]8%14%16)=[O]7[W](=[O]4)(O9)(O2)(O%18)=O.NCCN.O.O.O.O.O.O.O.O.NCCN.O.O.O.O.O.O.O
Title of publication	Supramolecular nanotubes constructed from 3d‒4f heterometallic sandwiched polyoxotungstate dimers
Authors of publication	Xue, Han; Zhang, Zhong; Pan, Rui; Yang, Bai-Feng; Liu, Hong-Sheng; Yang, Guo-Yu
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	24
Pages of publication	4643
a	31.9128 ± 0.001 Å
b	31.9128 ± 0.001 Å
c	20.7587 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	18308.8 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.1124
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1675
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
185214 (current)	2016-08-07	cif/ Updating files of 7225178, 7225179, 7225180, 7225181 Original log message: Adding full bibliography for 7225178--7225181.cif.	7225181.cif
182886	2016-05-12	cif/ Adding structures of 7225178, 7225179, 7225180, 7225181 via cif-deposit CGI script.	7225181.cif