Crystallography Open Database

Information card for entry 1546878

Preview

Coordinates	1546878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H58 Er2 N4 Ni2 O22
Calculated formula	C48 H58 Er2 N4 Ni2 O22
SMILES	[Er]123456([O]7[Ni]89([O]1c1c(C=[N]9CC(O)C[N]8=Cc8c7c([O]3C)ccc8)cccc1[O]2C)([OH]CC)[O]=C1[O]5[Er]2357([O](C)c8c9[O]2[Ni]2%10([O]3c3c(C=[N]%10CC(O)C[N]2=Cc9ccc8)cccc3[O]5C)([O]=C([O]47)O6)[OH]CC)(O1)OC(=O)C)OC(=O)C
Title of publication	Three series of heterometallic Ni <sup>II</sup> –Ln <sup>III</sup> Schiff base complexes: synthesis, crystal structures and magnetic characterization
Authors of publication	Jiang, Lin; Liu, Yue; Liu, Xin; Tian, Jinlei; Yan, Shiping
Journal of publication	Dalton Transactions
Year of publication	2017
Journal volume	46
Journal issue	37
Pages of publication	12558 - 12573
a	12.8413 ± 0.0003 Å
b	14.1659 ± 0.0005 Å
c	17.3158 ± 0.0005 Å
α	90°
β	92.402 ± 0.002°
γ	90°
Cell volume	3147.12 ± 0.16 Å³
Cell temperature	128.55 ± 0.1 K
Ambient diffraction temperature	128.55 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546878.cif
199975	2017-08-29	cif/ Adding structures of 1546866, 1546867, 1546868, 1546869, 1546870, 1546871, 1546872, 1546873, 1546874, 1546875, 1546876, 1546877, 1546878, 1546879, 1546880 via cif-deposit CGI script.	1546878.cif