Crystallography Open Database

Information card for entry 7217832

Preview

Coordinates	7217832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H78 Mn5 N20 O18
Calculated formula	C98 H78 Mn5 N20 O18
SMILES	c12ccccc1c1[n]3[n]4c(N=C(O[Mn]5674[n]4[n]8c(oc4N=C(O6)c4ccccc4)c4c([O]6[Mn]9%10%11([O]2[Mn]2386[n]3[n]5c(N=C(O7)c5ccccc5)oc3c3c([O]92)cccc3)[O]2c3ccccc3c3[n]5[n]6c(N=C(O[Mn]7896[n]6[n]%12c(oc6N=C(O8)c6ccccc6)c6c([O]%11[Mn]825%12[n]2[n]7c(N=C(O9)c5ccccc5)oc2c2c([O]%108)cccc2)cccc6)c2ccccc2)o3)cccc4)c2ccccc2)o1.C[N+](C)(C)C.C[N+](C)(C)C
Title of publication	Discrete Polynuclear Manganese Nanorods: Syntheses, Crystal Structures and Magnetic Properties
Authors of publication	Liu, Jian-Jun; Wang, Yao; Wu, Shu-Ting; Lin, Mei-Jin; Huang, Chang-Cang; Dai, Wenxin
Journal of publication	RSC Advances
Year of publication	2014
a	11.879 ± 0.002 Å
b	31.352 ± 0.006 Å
c	16.426 ± 0.003 Å
α	90°
β	94.25 ± 0.03°
γ	90°
Cell volume	6100.7 ± 1.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.1832
Weighted residual factors for all reflections included in the refinement	0.1932
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
180509 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78.	7217832.cif
122603	2014-08-29	cif/ Adding structures of 7217831, 7217832, 7217833 via cif-deposit CGI script.	7217832.cif