Crystallography Open Database

Information card for entry 7226551

Preview

Coordinates	7226551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89 H107 F12 N8 O14 P2 S2
Calculated formula	C89 H107 F12 N8 O14 P2 S2
SMILES	COc1cc(cc(c1)C[NH2+]Cc1cc(c(C)s1)C1=C(CCC1)c1cc(C[NH2+]Cc2cc(cc(c2)OC)OC)sc1C)OC.c12ccccc1NCc1cccc(CNc3c(cccc3)OCCOCCOCCOCCO2)n1.c12ccccc1OCCOCCOCCOCCOc1c(cccc1)NCc1cccc(CN2)n1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	A unique (3,10)-connected magnesium/nickel-based metal‒organic framework constructed from an unusual kgd supermolecular building layer via mixed linkers and solid solution approach
Authors of publication	Geng, Yong-Jie; Zhang, Ai-Qin; Wu, Kun-Xian; Xue, Dong-Xu; Liu, Zhi-Hong
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	43
Pages of publication	8358
a	15.769 ± 0.003 Å
b	18.047 ± 0.003 Å
c	18.752 ± 0.003 Å
α	102.985 ± 0.003°
β	91.397 ± 0.002°
γ	91.223 ± 0.003°
Cell volume	5196.5 ± 1.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.129
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1945
Weighted residual factors for all reflections included in the refinement	0.2242
Goodness-of-fit parameter for all reflections included in the refinement	0.926
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
188086 (current)	2016-11-08	cif/ Updating files of 7226551 Original log message: Adding full bibliography for 7226551.cif.	7226551.cif
186568	2016-09-15	cif/ Adding structures of 7226551 via cif-deposit CGI script.	7226551.cif