Crystallography Open Database

Information card for entry 7054979

Preview

Coordinates	7054979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 Br Co N10 O11.5
Calculated formula	C20 H27 Br Co N10 O11.5
Title of publication	Interaction of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT) with CoX2(X = Cl, Br) in water: trapping of new self-assembled water‒chloride/bromide clusters in a [Co(bpca)2]+host (bpca = bis(2-pyrimidylcarbonyl)amidate anion)
Authors of publication	Safin, Damir A.; Szell, Patrick M. J.; Keller, Antonin; Korobkov, Ilia; Bryce, David L.; Murugesu, Muralee
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	9
Pages of publication	7147
a	11.7712 ± 0.0005 Å
b	24.6598 ± 0.0011 Å
c	9.8817 ± 0.0005 Å
α	90°
β	99.559 ± 0.002°
γ	90°
Cell volume	2828.6 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0761
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7054979.cif
155227	2015-09-08	cif/ Updating files of 7054978, 7054979 Original log message: Adding full bibliography for 7054978--7054979.cif.	7054979.cif
139938	2015-07-03	cif/ Adding structures of 7054978, 7054979 via cif-deposit CGI script.	7054979.cif