Crystallography Open Database

Information card for entry 7044814

Preview

Coordinates	7044814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H114 Dy8 N54 Ni6 O51
Calculated formula	C72 H88 Dy8 N52 Ni6 O38
SMILES	C1(=[N]2O[Dy]34567([O]8[N]9=C(c%10[n](ccnc%10)[Ni]%10%11%129[n]9c(C(=[N]%10O[Dy]%10%13%14%15%16([O]%17[Dy]%18%19%20%21%22%23O[N]%24=C(c%25cncc[n]%25[Ni]%25%26%24([n]%24c(c[nH+]cc%24)C(=[N]%17%25)N%10)[n]%10c(cncc%10)C(N)=[N]%26[O]%18[Dy]%10%17%18%24%25([O]%26%20CC%20(C[O]%15%19[Dy]%15%19%27([O]4%11)([O]5[Dy]45%11%28%29%30[O]%15(C%20)[Dy]%15%20%31%32%26([O]4[Dy]4%26%33(O[N]%34=C(c%35[n](ccnc%35)[Ni]%35%34([n]%34c(cncc%34)C%34=[N]%35[O]%17[Ni]%17(N%34)[n]%34c(cncc%34)C(=[N]%17O%10)N)([O]%24%15)[O]%20%26)N)([O]5[N]5=C(c%10c[nH+]cc[n]%10[Ni]%10%155([n]5c(cncc5)C(=[N]%10O%11)N)[n]5c(cncc5)C(N)=[N]%15[O]6%28)N4)(ON(=O)=[O]%33)[O]%29%31CC(C[O]7%27%30)(C[O]%22%19%32)CC)[O]%21%25)([O]%12%13)[O]%16%23)CC)ON(=[O]%18)=O)N)ON(=O)=[O]%14)N)cncc9)N[Ni]28[n]2c1cncc2)[O]=N(=O)O3)N
Title of publication	High-nuclear heterometallic oxime clusters assembled from triangular subunits: solvothermal syntheses, crystal structures and magnetic properties.
Authors of publication	Dong, Hui-Ming; Zhang, Zhi-Chao; Li, Hai-Yan; Liu, Zhong-Yi; Yang, En-Cui; Zhao, Xiao-Jun
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	47
Journal issue	1
Pages of publication	169 - 179
a	13.4776 ± 0.0006 Å
b	16.9719 ± 0.0006 Å
c	18.0802 ± 0.0008 Å
α	109.068 ± 0.004°
β	97.492 ± 0.004°
γ	98.66 ± 0.003°
Cell volume	3792.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1718
Residual factor for significantly intense reflections	0.1135
Weighted residual factors for significantly intense reflections	0.3423
Weighted residual factors for all reflections included in the refinement	0.3825
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229378 (current)	2019-11-17	cif/ Updating files of 7044813, 7044814, 7044815, 7044816, 7044817, 7044818 Original log message: Adding full bibliography for 7044813--7044818.cif.	7044814.cif
203404	2017-11-21	cif/ Adding structures of 7044813, 7044814, 7044815, 7044816, 7044817, 7044818 via cif-deposit CGI script.	7044814.cif