Crystallography Open Database

Information card for entry 1563579

Preview

Coordinates	1563579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H48 Mn2 N8 O16
Calculated formula	C72 H48 Mn2 N8 O16
SMILES	c1[n]2c(c3cccc[n]3[Mn]342([n]2ccccc2c2[n]3cccc2)OC(=O)c2c(C(=O)O)ccc(c3ccc(C(=O)O)c(C(=O)O[Mn]56([n]7ccccc7c7cccc[n]57)([n]5ccccc5c5[n]6cccc5)OC(=O)c5c(C(=O)O)ccc(c6ccc(C(=O)O)c(C(=O)O4)c6)c5)c3)c2)ccc1
Title of publication	Diversity of coordination modes in the polymers based on 3,3′,4,4′-biphenylcarboxylate ligand
Authors of publication	Du, Xiao-Di; Xiao, Hong-Ping; Zhou, Xin-Hui; Wu, Tao; You, Xiao-Zeng
Journal of publication	Journal of Solid State Chemistry
Year of publication	2010
Journal volume	183
Journal issue	6
Pages of publication	1464 - 1472
a	15.019 ± 0.004 Å
b	10.491 ± 0.003 Å
c	19.638 ± 0.005 Å
α	90°
β	102.341 ± 0.005°
γ	90°
Cell volume	3022.7 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0874
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
266562 (current)	2021-06-18	cif/ Adding structures of 1563577, 1563578, 1563579, 1563580 via cif-deposit CGI script.	1563579.cif