Crystallography Open Database

Information card for entry 7242018

7242017 << 7242018 >> 7242019

Preview

Coordinates	7242018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H74 Co2 I3 K N4 O14
Calculated formula	C64 H74 Co2 I3 K N4 O14
SMILES	I[I-]I.[Co]1234([N]5=Cc6cccc(OCC)c6[O]1[K]167([O]8[Co]9%10%11(Oc%12c(OCC)cccc%12C=[O]9)[N](CC(C[N]%11=Cc9cccc([O]7CC)c89)(C)C)=Cc7cccc(OCC)c7[O]1%10)[O](CC)c1c([O]26)c(ccc1)C=[N]4CC(C)(C5)C)[O]=Cc1c(O3)c(OCC)ccc1
Title of publication	A theoretical insight on the anion⋯anion interactions observed in the solid state structure of a hetero-trinuclear complex
Authors of publication	Ghosh, Kousik; Frontera, Antonio; Chattopadhyay, Shouvik
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	6
Pages of publication	1429 - 1438
a	13.9934 ± 0.0011 Å
b	14.1253 ± 0.0011 Å
c	19.0474 ± 0.0015 Å
α	76.683 ± 0.002°
β	68.564 ± 0.002°
γ	85.169 ± 0.003°
Cell volume	3410.3 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0627
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1766
Weighted residual factors for all reflections included in the refinement	0.1915
Goodness-of-fit parameter for all reflections included in the refinement	1.183
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
262576 (current)	2021-03-05	cif/ Updating files of 7242018 Original log message: Adding full bibliography for 7242018.cif.	7242018.cif
260503	2021-01-05	cif/ Adding structures of 7242018 via cif-deposit CGI script.	7242018.cif