Crystallography Open Database

Information card for entry 4328890

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Coordinates	4328890.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	La[15-MC Cu(II), L-phenylalanineHA-5](isonicotinate)
Formula	C115 H148 Cu10 La2 N26 O49
Calculated formula	C115 H120 Cu10 La2 N26 O50
SMILES	[La]123456([O]7[Cu]89(OC%10=[N]7[Cu]7([O]1[N]1=C(O7)[C@@H]([NH2][Cu]71[O]2[N]1=C(O7)[C@@H]([NH2][Cu]21[O]3[N]1=C(O2)[C@@H]([NH2][Cu]21[O]4[N]8=C(O2)[C@@H]([NH2]9)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)[NH2][C@H]%10Cc1ccccc1)[n]1ccc(C2=[O][La]34789([O]%10[Cu]%11%12(OC%13=[N]%10[Cu]%10(OC%14=[N]([Cu]%15([O]4[N]4=C(O%15)[C@@H]([NH2][Cu]%154[O]8[N]4=C(O%15)[C@@H]([NH2][Cu]84[O]9[N]%11=C(O8)[C@@H]([NH2]%12)Cc4ccccc4)Cc4ccccc4)Cc4ccccc4)[NH2][C@H]%14Cc4ccccc4)[O]3%10)([NH2][C@H]%13Cc3ccccc3)O2)[n]2ccc(C(=[O]5)O6)cc2)([O]=C(O7)c2ccncc2)[OH2])cc1)OC(=O)c1ccncc1.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC
Title of publication	Influencing the Size and Anion Selectivity of Dimeric Ln3+[15-Metallacrown-5] Compartments through Systematic Variation of the Host Side Chains and Central Metal
Authors of publication	Joseph Jankolovits; Choong-Sun Lim; Gellert Mezei; Jeff W. Kampf; Vincent L. Pecoraro
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	4527 - 4538
a	15.082 ± 0.005 Å
b	15.242 ± 0.005 Å
c	17.234 ± 0.008 Å
α	74.492 ± 0.004°
β	67.296 ± 0.007°
γ	71.961 ± 0.005°
Cell volume	3425 ± 2 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1758
Weighted residual factors for all reflections included in the refinement	0.1839
Goodness-of-fit parameter for all reflections included in the refinement	0.738
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
179391 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/88.	4328890.cif
77929	2013-04-01	cif/ Adding structures of 4328890 via cif-deposit CGI script.	4328890.cif