Crystallography Open Database

Information card for entry 7209659

7209658 << 7209659 >> 7209660

Preview

Coordinates	7209659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 Cu2 I4 N4 O8
Calculated formula	C40 H32 Cu2 I4 N4 O8
SMILES	Ic1cc(ccc1)C1=[O][Cu]234([n]5cc(C)nc(c5)C)[O]=C(c5cc(ccc5)I)O[Cu]2(O1)([n]1cc(C)nc(c1)C)([O]=C(c1cc(ccc1)I)O4)[O]=C(c1cc(ccc1)I)O3
Title of publication	Coordination chemistry meets halogen bonding and hydrogen bonding: building networks from 3-iodobenzoate paddlewheel units [Cu2(3-Ibz)4(L)2]
Authors of publication	Smart, Paul; Bejarano-Villafuerte, Ángela; Brammer, Lee
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	16
Pages of publication	3151
a	10.445 ± 0.0011 Å
b	10.5713 ± 0.0011 Å
c	12.0695 ± 0.0012 Å
α	64.728 ± 0.006°
β	82.156 ± 0.007°
γ	67.008 ± 0.006°
Cell volume	1108.7 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	0.82
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
180427 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/96.	7209659.cif
86066	2013-05-09	cif/ Adding structures of 7209658, 7209659, 7209660, 7209661, 7209662, 7209663, 7209664 via cif-deposit CGI script.	7209659.cif