Crystallography Open Database

Information card for entry 4344570

Preview

Coordinates	4344570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H64 Cl4 Co4 N38 O25
Calculated formula	C90 H64 Cl4 Co4 N38 O25
SMILES	c1cccc2[n]1[Co]1345N(=C(C)c6c[n]7c(c[n]16)C(=N1=Nc6[n](cccc6)[Co]6871[n]1ccccc1N=N6=C(C)c1c[n]6c(C(C)=N7=Nc9[n](cccc9)[Co]9%1067[n]6ccccc6N=N9=C(C)c6c[n]7c(c[n]%106)C(=N6=Nc9[n](cccc9)[Co]9%1076[n]6ccccc6N=N9=C(C)c6c[n]5c(C(C)=N4=Nc4[n]3cccc4)c[n]%106)C)c[n]81)C)=N2.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O=CN(C)C.C(=O)N(C)C.CN(C)C=O.O.O.[O-]Cl(=O)(=O)=O.O=CN(C)C.O=CN(C)C.C(=O)N(C)C.O
Title of publication	Redox Modulation of Spin Crossover within a Cobalt Metallogrid.
Authors of publication	Shen, Fuxing; Huang, Wei; Wu, Dayu; Zheng, Zhe; Huang, Xing-Cai; Sato, Osamu
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	2
Pages of publication	902 - 908
a	21.314 ± 0.004 Å
b	15.745 ± 0.003 Å
c	33.445 ± 0.006 Å
α	90°
β	93.48 ± 0.005°
γ	90°
Cell volume	11203 ± 4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1765
Residual factor for significantly intense reflections	0.0929
Weighted residual factors for significantly intense reflections	0.2548
Weighted residual factors for all reflections included in the refinement	0.2992
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
175504 (current)	2016-02-04	cif/ Adding structures of 4344570, 4344571, 4344572 via cif-deposit CGI script.	4344570.cif