Crystallography Open Database

Information card for entry 7041515

Preview

Coordinates	7041515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H44 Br4 Cu4 N8 O12 S6
Calculated formula	C44 H40 Br4 Cu4 N8 O12 S6
Title of publication	Cubane-like tetranuclear Cu(ii) complexes bearing a Cu4O4 core: crystal structure, magnetic properties, DFT calculations and phenoxazinone synthase like activity.
Authors of publication	Sagar, Shipra; Sengupta, Swaraj; Mota, Antonio J.; Chattopadhyay, Shyamal K.; Espinosa Ferao, Arturo; Riviere, Eric; Lewis, William; Naskar, Subhendu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	4
Pages of publication	1249 - 1259
a	14.5404 ± 0.0014 Å
b	15.0453 ± 0.0015 Å
c	15.6677 ± 0.0016 Å
α	81.325 ± 0.009°
β	70.62 ± 0.009°
γ	71.468 ± 0.009°
Cell volume	3061.7 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1781
Residual factor for significantly intense reflections	0.1273
Weighted residual factors for significantly intense reflections	0.3317
Weighted residual factors for all reflections included in the refinement	0.3879
Goodness-of-fit parameter for all reflections included in the refinement	1.221
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191621 (current)	2017-02-04	cif/ Updating files of 7041513, 7041514, 7041515 Original log message: Adding full bibliography for 7041513--7041515.cif.	7041515.cif
189263	2016-12-20	cif/ Adding structures of 7041513, 7041514, 7041515 via cif-deposit CGI script.	7041515.cif