Crystallography Open Database

Information card for entry 7226074

Preview

Coordinates	7226074.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Na3Cr6]-(2)
Chemical name	complex 2
Formula	C96 H88 Cr6 N12 Na2 O30
Calculated formula	C96 H78 Cr6 N12 Na2 O30
SMILES	c1ccccc1C1=[N]2O[Cr]3456[N](O[Cr]789([N](O[Cr]2([O]37)([O]=CO9)(Oc2c1cccc2)[O]=CO6)=C(c1ccccc1)c1ccccc1O8)[O]=CO5)=C(c1ccccc1)c1ccccc1O4.N#CC.[Na]([OH2])([N]#CC)[N]#CC.O
Title of publication	Solvothermal Synthesis of Discrete Cages and Extended Networks Comprising {Cr(III)3O(O2CR)3(oxime)3}2- (R = H, CH3, C(CH3)3, C14H9) Building Blocks.
Authors of publication	Jones, Leigh Fon; Comar, Priyanka; Pitak, Mateusz; Coles, Simon; G. Ryder, Alan; Piligkos, Stergios; Brechin, Euan K.; Houton, Edel
Journal of publication	RSC Adv.
Year of publication	2016
a	17.8061 ± 0.0018 Å
b	12.4863 ± 0.0014 Å
c	22.4726 ± 0.0018 Å
α	90°
β	91.553 ± 0.009°
γ	90°
Cell volume	4994.5 ± 0.9 Å³
Cell temperature	193 ± 0.9 K
Ambient diffraction temperature	193 ± 0.9 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2046
Residual factor for significantly intense reflections	0.0967
Weighted residual factors for significantly intense reflections	0.2249
Weighted residual factors for all reflections included in the refinement	0.302
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
184718 (current)	2016-07-29	cif/ Adding structures of 7226072, 7226073, 7226074, 7226075, 7226076 via cif-deposit CGI script.	7226074.cif