Crystallography Open Database

Information card for entry 1570518

Preview

Coordinates	1570518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 Fe N12 Ni
Calculated formula	C44 H40 Fe N12 Ni
SMILES	[Fe]([n]1cn(Cc2ccccc2)cc1)([n]1cn(cc1)Cc1ccccc1)([n]1cn(Cc2ccccc2)cc1)([n]1cn(cc1)Cc1ccccc1)[N]#C[Ni](C#N)(C#N)C#[N][Fe]([n]1cn(Cc2ccccc2)cc1)([n]1cn(cc1)Cc1ccccc1)([n]1cn(Cc2ccccc2)cc1)([n]1cn(cc1)Cc1ccccc1)[N]#C[Ni](C#N)(C#N)C#[N]
Title of publication	The Synthesis and Crystal Structures of New One- and Two-Dimensional Fe(II) Coordination Polymers Using Imidazole Derivatives
Authors of publication	Kosuge, Ryota; Kawasaki, Takeshi; Kitase, Kosuke; Kosone, Takashi
Journal of publication	Crystals
Year of publication	2023
Journal volume	13
Journal issue	12
Pages of publication	1658
a	9.4355 ± 0.0012 Å
b	9.9756 ± 0.0012 Å
c	12.5092 ± 0.0016 Å
α	98.322 ± 0.002°
β	93.508 ± 0.002°
γ	115.15 ± 0.002°
Cell volume	1044.6 ± 0.2 Å³
Cell temperature	275 ± 2 K
Ambient diffraction temperature	275 ± 2 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	0.0542
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
288093 (current)	2023-12-06	cif/ Adding structures of 1570518 via cif-deposit CGI script.	1570518.cif