Crystallography Open Database

Information card for entry 7023238

Preview

Coordinates	7023238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H56 Cl Cu4 N8 Na O12
Calculated formula	C54 H56 Cl Cu4 N8 Na O12
SMILES	[Cu]1234[O]5[Na]678([O]91[Cu]1%10([O]6c6ccccc6C=[N]%10CC[N]61CC[N]4(CC[N]3=Cc1c5cccc1)C6c1ccccc91)[OH]2)[O]1c2ccccc2C=[N]2[Cu]341[O]17[Cu]56([O]8c7ccccc7C=[N]6CC[N]65CC[N]4(CC2)C6c2ccccc12)[OH]3.Cl(=O)(=O)(=O)[O-]
Title of publication	Ligand dependent self-assembly of hydroxido-bridged dicopper units templated by sodium ion.
Authors of publication	Sarkar, Avijit; Paital, Alok Ranjan; Khan, Rais Ahmad; Arjmand, Farukh; Bertolasi, Valerio; Mathonière, Corine; Clérac, Rodolphe; Ray, Debashis
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	34
Pages of publication	12495 - 12506
a	35.6139 ± 0.0006 Å
b	35.6139 ± 0.0006 Å
c	11.4732 ± 0.0001 Å
α	90°
β	90°
γ	120°
Cell volume	12602.4 ± 0.3 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179937 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/32.	7023238.cif
90476	2013-11-17	cif/ Adding structures of 7023238, 7023239 via cif-deposit CGI script.	7023238.cif