Crystallography Open Database

Information card for entry 4324029

Preview

Coordinates	4324029.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis-tris[(2-pyridyl)methyl]aminemercury(II) perchlorate
Formula	C36 H36 Cl2 Hg N8 O8
Calculated formula	C36 H36 Cl2 Hg N8 O8
SMILES	[N]123[Hg]456([n]7ccccc7C1)([n]1ccccc1C2)([N](Cc1[n]4cccc1)(Cc1[n]5cccc1)Cc1[n]6cccc1)[n]1ccccc1C3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Preparation of Mercury(II) Complexes of Tris[(2-pyridyl)methyl]amine and Characterization by X-ray Crystallography and NMR Spectroscopy
Authors of publication	Deborah C. Bebout; David E. Ehmann; Jonathan C. Trinidad; Kathleen K. Crahan; Margaret E. Kastner; Damon A. Parrish
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	4257 - 4264
a	9.735 ± 0.01 Å
b	10.963 ± 0.002 Å
c	18.553 ± 0.034 Å
α	90°
β	103.81 ± 0.12°
γ	90°
Cell volume	1923 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0471
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for all reflections	0.0823
Weighted residual factors for significantly intense reflections	0.07
Goodness-of-fit parameter for all reflections	0.901
Goodness-of-fit parameter for significantly intense reflections	1.004
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
179343 (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 4/32/40.	4324029.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4324029.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4324029.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4324029.cif
24304	2011-08-19	../uploads/cif-deposit/cod/cif Adding structures of 4324029 via cif-deposit CGI script.	4324029.cif