Crystallography Open Database

Information card for entry 2022087

2022086 << 2022087 >> 2022088

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Structure parameters

Chemical name	<i>catena</i>-Poly[[[bis(thiocyanato-κ<i>N</i>)iron(II)]-bis[μ-5-methyl-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)benzene-1,3-dicarboxamide-κ^2^<i>N</i>:<i>N</i>']] methanol disolvate dihydrate]
Formula	C42 H44 Fe N10 O8 S2
Calculated formula	C42 H44 Fe N10 O8 S2
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	8.3685 ± 0.0005 Å
b	17.9701 ± 0.001 Å
c	14.8291 ± 0.0011 Å
α	90°
β	103.411 ± 0.007°
γ	90°
Cell volume	2169.2 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1582
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	2022087.cif 2022087.hkl