Crystallography Open Database

Information card for entry 4336991

Preview

Coordinates	4336991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H122 Cl2 N6 O15 Pb
Calculated formula	C96 H120 Cl N6 O11 Pb
SMILES	[Pb]12[N]34CC[N]51CC[N]2(CC3)Cc1cccc(COc2c3Cc6cc(cc(Cc7c(OCc8nc(C4)ccc8)c(cc(c7)C(C)(C)C)Cc4cc(cc(c4OC)Cc4cc(cc(c4OCc4cccc(n4)C5)Cc4cc(cc(c4OC)Cc2cc(c3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)c6OC)C(C)(C)C)n1.O.Cl(=O)(=O)(=O)[O-]
Title of publication	Coordination of Lead(II) in the Supramolecular Environment Provided by a "Two-Story" Calix[6]arene-based N6 Ligand
Authors of publication	Diana Over; Xianshun Zeng; Claudia Bornholdt; Jérôme Marrot; Olivia Reinaud
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	14089 - 14095
a	26.118 ± 0.003 Å
b	16.0159 ± 0.0018 Å
c	25.074 ± 0.002 Å
α	90°
β	92.313 ± 0.005°
γ	90°
Cell volume	10480 ± 1.9 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	0.2394
Residual factor for significantly intense reflections	0.1095
Weighted residual factors for significantly intense reflections	0.259
Weighted residual factors for all reflections included in the refinement	0.2858
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
179472 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/69.	4336991.cif
103056	2014-02-25	cif/ Adding structures of 4336991 via cif-deposit CGI script.	4336991.cif