Crystallography Open Database

Information card for entry 2019055

2019054 << 2019055 >> 2019056

Preview

Coordinates	2019055.cif
Structure factors	2019055.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	[μ-<i>N</i>,<i>N</i>'-Bis(pyridin-3-yl)benzene-1,4-dicarboxamide-1:2κ^2^<i>N</i>:<i>N</i>']bis{[<i>N</i>,<i>N</i>'-bis(pyridin-3-yl)benzene-1,4-dicarboxamide-κ<i>N</i>]diiodidomercury(II)}
Formula	C54 H42 Hg2 I4 N12 O6
Calculated formula	C54 H42 Hg2 I4 N12 O6
SMILES	c1ccc(c[n]1[Hg](I)([n]1cccc(NC(=O)c2ccc(C(=O)Nc3ccc[n](c3)[Hg](I)(I)[n]3cccc(c3)NC(=O)c3ccc(cc3)C(=O)Nc3cnccc3)cc2)c1)I)NC(=O)c1ccc(cc1)C(=O)Nc1cnccc1
Title of publication	A novel two-dimensional metal‒organic supramolecular framework including π‒π stacking and hydrogen-bond interactions
Authors of publication	Wu, Xiao-Liu; Zhang, Xiao-Min; Huang, Shu-Yun; Zhou, Wei-Na; Wang, Zhi-Chang
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	7
Pages of publication	730 - 733
a	18.416 ± 0.003 Å
b	9.2907 ± 0.0017 Å
c	16.229 ± 0.003 Å
α	90°
β	98.059 ± 0.005°
γ	90°
Cell volume	2749.3 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0462
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180859 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90.	2019055.cif 2019055.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019055.cif 2019055.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2019055.cif 2019055.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2019055.cif 2019055.hkl
87502	2013-08-27	cif/ Adding structures of 2019055 via cif-deposit CGI script.	2019055.cif