Crystallography Open Database

Information card for entry 2231237

Preview

Coordinates	2231237.cif
Structure factors	2231237.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	{μ-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)] diphenolato-1κ^4^<i>O</i>^6^,<i>O</i>^1^,<i>O</i>^1'^,<i>O</i>^6'^; 2κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}(methanol- 1κ<i>O</i>)(tetrafluoridoborato-1κ^2^<i>F</i>,<i>F</i>')- 2-copper(II)-1-sodium
Formula	C19 H22 B Cu F4 N2 Na O5
Calculated formula	C19 H22 B Cu F4 N2 Na O5
SMILES	[B](F)(F)(F)[F-].[Na]123([O]4c5c(cccc5C=[N]5[Cu]64[O]3c3c([O]1C)cccc3C=[N]6CC5)[O]2C)[OH]C
Title of publication	{μ-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato-1κ^4^<i>O</i>^6^,<i>O</i>^1^,<i>O</i>^1'^,<i>O</i>^6'^;2κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}(methanol-1κ<i>O</i>)(tetrafluoridoborato-1κ^2^<i>F</i>,<i>F</i>')-2-copper(II)-1-sodium
Authors of publication	Gao, Ting; Yang, Yu; Gao, Po; Zhang, Ju-Wen; Yang, Jing-Lin
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	m1127
a	12.885 ± 0.003 Å
b	14.248 ± 0.005 Å
c	13.508 ± 0.007 Å
α	90°
β	117.544 ± 0.017°
γ	90°
Cell volume	2198.8 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181234 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/12.	2231237.cif 2231237.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2231237.cif 2231237.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231237.cif 2231237.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2231237.cif 2231237.hkl
27511	2011-10-06	hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals.	2231237.cif 2231237.hkl
27151	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2231237 via cif-deposit CGI script.	2231237.cif