Crystallography Open Database

Information card for entry 2021418

2021417 << 2021418 >> 2021419

Preview

Coordinates	2021418.cif
Structure factors	2021418.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-poly[[[tris(nitrato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III)]-bis{μ-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ^2^<i>O</i>:<i>O</i>'}-[tris(nitrato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III)]-μ-<i>N</i>,<i>N</i>'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ^2^<i>O</i>:<i>O</i>'] methanol disolvate]
Formula	C40 H28 Gd N9 O19
Calculated formula	C40 H28 Gd N9 O19
SMILES	[Gd]1234([O]=N(=O)O1)(ON(=O)=[O]2)(ON(=[O]3)=O)([O]=n1cccc(c1)CN1C(=O)c2c3c(C1=O)ccc1C(=O)N(C(=O)c(c31)cc2)Cc1cccn(c1)=[O][Gd]1235([O]=N(=O)O1)(ON(=O)=[O]2)(ON(=[O]3)=O)[O]=n1cccc(c1)CN1C(=O)c2ccc3C(=O)N(C(=O)c6ccc(C1=O)c2c36)Cc1cccn(c1)=[O][Gd]123(ON(=O)=[O]1)(ON(=O)=[O]2)(ON(=[O]3)=O)([O]=n1cccc(c1)CN1C(=O)c2ccc3C(=O)N(C(=O)c6ccc(C1=O)c2c36)Cc1cccn(=O)c1)[O]=n1cccc(c1)CN1C(=O)c2ccc3C(=O)N(C(=O)c6ccc(C1=O)c2c36)Cc1cccn(=[O]5)c1)[O]=n1cccc(c1)CN1C(=O)c2ccc3C(=O)N(C(=O)c5ccc(C1=O)c2c35)Cc1cccn(c1)=[O][Gd]123([O]=N(=O)O1)(ON(=O)=[O]2)(ON(=[O]3)=O)[O]=n1cccc(c1)CN1C(=O)c2ccc3C(=O)N(C(=O)c5ccc(C1=O)c2c35)Cc1cccn(=[O]4)c1.OC.OC.OC.OC
Title of publication	Four isostructural lanthanide(III) coordination compounds based on a new <i>N</i>-oxydic pyridyl naphthalenediimide ligand: synthesis and characterization
Authors of publication	Xiang, Zheng; Shan, Yue-Bin; Li, Tao; Huang, Chang-Cang; Huang, Xi-He; Lin, Mei-Jin
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	1
Pages of publication	38 - 45
a	9.8335 ± 0.0006 Å
b	15.3314 ± 0.0009 Å
c	16.0227 ± 0.0013 Å
α	109.641 ± 0.006°
β	103.642 ± 0.006°
γ	106.064 ± 0.005°
Cell volume	2036.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	0.901
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
213464 (current)	2019-02-03	cif/ Updating files of 2021417, 2021418, 2021419, 2021420 Original log message: Adding full bibliography for 2021417--2021420.cif.	2021418.cif 2021418.hkl
212611	2018-12-15	cif/ hkl/ Adding structures of 2021417, 2021418, 2021419, 2021420 via cif-deposit CGI script.	2021418.cif 2021418.hkl