Crystallography Open Database

Information card for entry 7241537

Preview

Coordinates	7241537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H68 N6 Ni3 O27 Tb2
Calculated formula	C54 H68 N6 Ni3 O27 Tb2
SMILES	[Tb]1234567[O](C)c8cccc(c8O1)C(=O)NC[C@@H]1C[N]8[Ni]9%10%11([OH]1)[O]1[Tb]%12%13%14%15([O](c%16cccc(C=8)c1%16)C)(Oc1c(C(=O)NC[C@@H]8C[N]%16[Ni]%17([O]3c3c(cccc3C=%16)[O]2C)([OH]8)([O]=C(C)O4)[O]=C(C)[O]%13[Ni]([O]=C(C)O5)(OC(C)=[O]%14)([O]6C(C)=[O]%10)([O]7%17)[O]%11%15)cccc1[O]%12C)[O]=C(C)O9.CC#N.CC#N.O.[Tb]1234567[O](C)c8cccc(c8O1)C(=O)NC[C@H]1C[N]8[Ni]9%10%11([OH]1)[O]1[Tb]%12%13%14%15([O](c%16cccc(C=8)c1%16)C)(Oc1c(C(=O)NC[C@H]8C[N]%16[Ni]%17([O]3c3c(cccc3C=%16)[O]2C)([OH]8)([O]=C(C)O4)[O]=C(C)[O]%13[Ni]([O]=C(C)O5)(OC(C)=[O]%14)([O]6C(C)=[O]%10)([O]7%17)[O]%11%15)cccc1[O]%12C)[O]=C(C)O9.CC#N.CC#N.O
Title of publication	Tuning the coordination behavior of an unexplored asymmetric multidentate ligand for developing diverse heterometallic architectures with luminescent and magnetic properties
Authors of publication	Song, Xue-Qin; Xia, Xue-Li; Song, Fu-Qiang; Liu, Guo-Hua; Wang, Li
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	4
Pages of publication	1000 - 1012
a	11.3623 ± 0.0004 Å
b	15.8821 ± 0.0006 Å
c	20.216 ± 0.0006 Å
α	99.724 ± 0.003°
β	93.835 ± 0.003°
γ	102.377 ± 0.003°
Cell volume	3491.9 ± 0.2 Å³
Cell temperature	173 ± 10 K
Ambient diffraction temperature	173 ± 10 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	0.0516
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
261607 (current)	2021-02-05	cif/ Updating files of 7241533, 7241534, 7241535, 7241536, 7241537, 7241538 Original log message: Adding full bibliography for 7241533--7241538.cif.	7241537.cif
259308	2020-11-29	cif/ Adding structures of 7241533, 7241534, 7241535, 7241536, 7241537, 7241538 via cif-deposit CGI script.	7241537.cif