Crystallography Open Database

Information card for entry 4511798

Preview

Coordinates	4511798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H172 Ho4 K4 N18 O50
Calculated formula	C126 H172 Ho4 K4 N18 O50
SMILES	[Ho]123456([N]78CC[N]1=Cc1cccc9[O]([K]%10%11%12([O]4c19)([O]5c1c(C=[N]2CC7)cccc1[O]%10C)([O]6c1c(C=[N]3CC8)cccc1[O]%11C)[O]=N(=O)O%12)C)[OH2].[Ho]123456([N]78CC[N]1=Cc1cccc9[O]([K]%10%11([O]4c19)([O]5c1c(C=[N]2CC7)cccc1[O]%10C)([O]6c1c(C=[N]3CC8)cccc1[O]%11C)OC(=O)C(=O)O[K]12345[O]6[Ho]789%10%11([N](CC[N]7=Cc7cccc([O]1C)c67)(CC[N]8=Cc1cccc([O]3C)c1[O]2%10)CC[N]9=Cc1cccc([O]5C)c1[O]4%11)[OH2])C)[OH2].OC.O.O.O.O.O.OC.[Ho]123456([N]78CC[N]1=Cc1cccc9[O]([K]%10%11%12([O]4c19)([O]5c1c(C=[N]2CC7)cccc1[O]%10C)([O]6c1c(C=[N]3CC8)cccc1[O]%11C)[O]=N(O%12)=O)C)[OH2].OC.O.O.O.O.O.OC
Title of publication	Oxalato-Bridged Neutral Octanuclear Heterometallic Complexes [Ln4K4(L)4(μ-H2O)4(NO3)2(μ-Ox)] (Ln = Dy(III), Gd(III), Tb(III), Ho(III); LH3= N[CH2CH2N═CH-C6H3-2-OH-3-OMe]3; Ox = (C2O4)2‒): Synthesis, Structure, Magnetic and Luminescent Properties
Authors of publication	Bag, Prasenjit; Chakraborty, Amit; Rouzières, Mathieu; Clérac, Rodolphe; Butcher, Raymond J.; Chandrasekhar, Vadapalli
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4583
a	15.874 ± 0.005 Å
b	29.111 ± 0.005 Å
c	16.677 ± 0.005 Å
α	90 ± 0.005°
β	107.326 ± 0.005°
γ	90 ± 0.005°
Cell volume	7357 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1027
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.2238
Weighted residual factors for all reflections included in the refinement	0.2376
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179664 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17.	4511798.cif
122873	2014-09-06	cif/ Updating files of 4511795, 4511796, 4511797, 4511798 Original log message: Adding full bibliography for 4511795--4511798.cif.	4511798.cif
122350	2014-08-22	cif/ Adding structures of 4511795, 4511796, 4511797, 4511798 via cif-deposit CGI script.	4511798.cif