Crystallography Open Database

Information card for entry 7018945

Preview

Coordinates	7018945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H35 Cl Cu4 N4 O15
Calculated formula	C28 H35 Cl Cu4 N4 O15
SMILES	c12cccc3C[O]4[Cu]56([n]7c(C[O]5[Cu]58([n]9c(cccc9C[O]8[Cu]89[n]%10c(C[OH]8)cccc%10C[O]9[Cu]4([n]23)([OH]C1)[OH2])CO5)[OH2])cccc7CO6)O.[O-]Cl(=O)(=O)=O
Title of publication	Assembly of trinuclear and tetranuclear building units of Cu(2+) towards two 1D magnetic systems: synthesis and magneto-structural correlations.
Authors of publication	Chakraborty, Anindita; Gurunatha, K. L.; Muthulakshmi, A.; Dutta, Sudipta; Pati, Swapan K.; Maji, Tapas Kumar
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	19
Pages of publication	5879 - 5888
a	7.9039 ± 0.0002 Å
b	15.7253 ± 0.0004 Å
c	27.7552 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3449.73 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P b n 21
Hall space group symbol	P 2c -2ab
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.1762
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
179893 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/89.	7018945.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018945.cif
56003	2012-05-08	cif/ Adding structures of 7018944, 7018945 via cif-deposit CGI script.	7018945.cif