Crystallography Open Database

Information card for entry 4507720

Preview

Coordinates	4507720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H54 Mn8 Na4 O30
Calculated formula	C30 H54.72 Mn8 Na4 O30
SMILES	[Na+].C1(=[O][Mn]3OC(C)=[O][Mn]5OC(=[O][Mn]6OC(C)=[O][Mn](O1)OC(=[O][Mn]1OC(C)=[O][Mn](OC(C)=[O]3)OC(=[O][Mn](OC(C)=[O][Mn](OC(C)=[O]6)OC(=[O]1)C)[O]=C(C)O5)C)C)C)C.CO.[Na+].[Na+].[Na+].CO.CO.CO.CO.CO
Title of publication	Mn8@Na8Cube-in-Cube SBBs-Based Heterometallic Coordination Network with Unprecedented (39.46)8Topological Mn8(μ4-OMe)6Cubes
Authors of publication	Liu, Min-Min; Han, Cai-Yun; Qin, Ying-Lian; Zhang, Xian-Ming
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1386
a	13.6066 ± 0.0002 Å
b	13.6066 ± 0.0002 Å
c	13.6066 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2519.12 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	5
Space group number	229
Hermann-Mauguin space group symbol	I m -3 m
Hall space group symbol	-I 4 2 3
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.2164
Weighted residual factors for all reflections included in the refinement	0.2313
Goodness-of-fit parameter for all reflections included in the refinement	1.251
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179613 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77.	4507720.cif
85645	2013-05-07	cif/ Adding structures of 4507720 via cif-deposit CGI script.	4507720.cif