Crystallography Open Database

Information card for entry 2022086

2022085 << 2022086 >> 2022087

Preview

Coordinates	2022086.cif
Structure factors	2022086.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(methanol-κ<i>O</i>)bis[5-methyl-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)benzene-1,3-dicarboxamide-κ<i>N</i>]bis(thiocyanato-κ<i>N</i>)iron(II)
Formula	C42 H40 Fe N10 O6 S2
Calculated formula	C42 H40 Fe N10 O6 S2
SMILES	c1cc(cc[n]1[Fe](N=C=S)(N=C=S)([n]1ccc(cc1)NC(=O)c1cc(C)cc(c1)C(=O)Nc1ccncc1)([OH]C)[OH]C)NC(=O)c1cc(C)cc(c1)C(=O)Nc1ccncc1
Title of publication	Tuning of crystallization method and ligand conformation to give a mononuclear compound or two-dimensional SCO coordination polymer based on a new semi-rigid V-shaped bis-pyridyl bis-amide ligand
Authors of publication	Hao, Xiaoyun; Dou, Yong; Cao, Tong; Qin, Lan; Yang, Lu; Liu, Hui; Li, Dacheng; Liu, Qingyun; Zhang, Daopeng; Zhou, Zhen
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	5
a	9.0061 ± 0.0007 Å
b	10.3811 ± 0.0008 Å
c	11.683 ± 0.0009 Å
α	82.848 ± 0.007°
β	84.322 ± 0.007°
γ	67.522 ± 0.008°
Cell volume	999.87 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0529
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
250920 (current)	2020-04-18	cif/ hkl/ Adding structures of 2022086, 2022087 via cif-deposit CGI script.	2022086.cif 2022086.hkl