Crystallography Open Database

Information card for entry 7029397

Preview

Coordinates	7029397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H251 Cu24 Dy6 N24 Na O151
Calculated formula	C48 Cu24 Dy6 N12 Na O86
SMILES	C(C)C1=[O][Cu]23[NH2]C(C(=O)[O]2[Dy]2456([O]7[Cu]89[O]4[Cu]4%10[O]%11[Dy]%12%13%14%15([O]%16[Cu]%17%18[O]%19[Dy]%20%21%22%23([O]%17[Cu]%17%24[O]%25[Dy]%26%27%28([O]8[Cu]%11%16%25)([O]9[Cu]8([O]%24%26)[O]9[Cu]%117[O]2[Cu]2([O]7[Dy]%16%24%25%26([O]%29[Cu]%307[O]7[Dy]%31%329([O]%11%30)([O]9C(=O)C(C)[NH2][Cu]%119[O]%32[Cu]9([NH2]C(C(=O)[O]%319)C)[O]=C(O%11)C)([O]8[Cu]7([O]%20%17)[O]%22[Cu]%19%29[O]%16[Cu]([O]2%24)([O]%12%18)[O]%10%13)([OH2])[OH2])([O]2C(=O)C(C)[NH2][Cu]72OC(=[O][Cu]2([NH2]C(C(=O)[O]%252)C)[O]%267)C)([OH2])[OH2])[O]54)([O]2C(=O)C(C)[NH2][Cu]42OC(=[O][Cu]2([NH2]C(C(=O)[O]%272)C)[O]%284)C)([OH2])[OH2])([O]2C(=O)C([NH2][Cu]42[O]%23[Cu]2([NH2]C(C(=O)[O]%212)C)OC(=[O]4)CC)C)([OH2])[OH2])([O]2C(=O)C(C)[NH2][Cu]42[O]%15[Cu]2([NH2]C(C(=O)[O]%142)C)[O]=C(O4)C)([OH2])[OH2])([OH2])([O]3[Cu]2(O1)[NH2]C(C(=O)[O]62)C)[OH2])C.[Na+].O.O.O.O.O.O.O.O
Title of publication	The multiple core-shell structure in Cu24Ln6 cluster with magnetocaloric effect and slow magnetization relaxation.
Authors of publication	Xiong, Gang; Xu, Hang; Cui, Jian-Zhong; Wang, Qing-Lun; Zhao, Bin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	15
Pages of publication	5639 - 5642
a	17.0964 ± 0.0007 Å
b	17.8161 ± 0.0007 Å
c	17.8597 ± 0.0007 Å
α	87.132 ± 0.003°
β	71.317 ± 0.004°
γ	64.3 ± 0.004°
Cell volume	4618.2 ± 0.4 Å³
Cell temperature	125.2 ± 0.4 K
Ambient diffraction temperature	125.2 ± 0.4 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	0.1013
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	0.896
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7029397.cif
179999	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93.	7029397.cif
108291	2014-03-30	cif/ Adding structures of 7029396, 7029397 via cif-deposit CGI script.	7029397.cif