Crystallography Open Database

Information card for entry 7044879

Preview

Coordinates	7044879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.5 H57 Br4 Co2 N6 Na2 O14 S2
Calculated formula	C50.5 H57 Br4 Co2 N6 Na2 O14 S2
SMILES	[Co]1234([O]5[Na]67([O]3c3c(C=[N]2CC(C[N]1=Cc1c5c(OC)cc(c1)Br)(C)C)cc(cc3[O]6C)Br)([O](C(=[O]4)C)[Na]123([O]4[Co]56([N](=Cc8c4c(OC)cc(c8)Br)CC(C[N]5=Cc4c([O]16)c([O]2C)cc(c4)Br)(C)C)([O]=C([O]73)C)N=C=S)[OH]C)[OH]C)N=C=S
Title of publication	Heteronuclear cobalt(iii)/sodium complexes with salen type compartmental Schiff base ligands: methylene spacer regulated variation in nuclearity.
Authors of publication	Ghosh, Kousik; Harms, Klaus; Bauzá, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	2
Pages of publication	331 - 347
a	10.5658 ± 0.0012 Å
b	19.155 ± 0.002 Å
c	15.1985 ± 0.0017 Å
α	90°
β	108.723 ± 0.004°
γ	90°
Cell volume	2913.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0493
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
229564 (current)	2019-11-17	cif/ Updating files of 7044878, 7044879, 7044880 Original log message: Adding full bibliography for 7044878--7044880.cif.	7044879.cif
203663	2017-11-28	cif/ Adding structures of 7044878, 7044879, 7044880 via cif-deposit CGI script.	7044879.cif