Crystallography Open Database

Information card for entry 7214037

Preview

Coordinates	7214037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H62 Cl K Mo12 N20 Nd O76 P
Calculated formula	C30 H30 Cl K Mo12 N20 Nd O64 P
SMILES	C12=[O][Nd]345([O]=C6N7CN1C1(N8C(=[O][K]9%10%11%12[OH2])N%13C1(N2CN1C(N2C%14(C1(N(C%13)C(=[O]9)N%14CN1C9(N(C2)C(N2CN%13C(N%14C%15(N(C(=[O]%10)N(C%13%14O)CN(C92O)C1=[O]%11)CN1C(=[O]%12)N(C8)C7(C1(N6C%15)O)O)O)=[O]3)=[O]5)O)O)O)=[O]4)O)O)(Cl)([OH2])[OH2].P123=[O]45[Mo]678(O[Mo]9%10%11(O[Mo]%12%13%14(O[Mo]%154(O6)(O[Mo]46(O[Mo]%16%17%18([O]14[Mo]1(O%17)(O[Mo]4%17(O[Mo]%19(O%18)(O[Mo]5(O7)(O%15)(O%16)=O)(O[Mo](O8)(O%11)(O4)([O]3%17%19)=O)=O)(O[Mo]([O]29%12)(O%10)(O%14)(O1)=O)=O)(O6)=O)=O)(=O)O%13)=O)=O)=O)=O.O
Title of publication	Coordination and supramolecular assemblies of K+/Ln3+ to perhydroxycucurbit[5]uril in the presence of [PMo12O40]3−: potential application in isolation of light lanthanides
Authors of publication	Han, Bao-Xia; Wang, Chuan-Zeng; Chen, Kai; Xiao, Xin; Tao, Zhu; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	1615
a	22.648 ± 0.004 Å
b	15.759 ± 0.003 Å
c	23.177 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	8272 ± 3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	9
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1094
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for significantly intense reflections	0.2169
Weighted residual factors for all reflections included in the refinement	0.2369
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
180471 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/40.	7214037.cif
105226	2014-03-12	cif/ Adding structures of 7214034, 7214035, 7214036, 7214037, 7214038, 7214039, 7214040, 7214041, 7214042, 7214043, 7214044, 7214045, 7214046, 7214047 via cif-deposit CGI script.	7214037.cif