Crystallography Open Database

Information card for entry 2231693

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Structure parameters

Chemical name	Di-μ-chlorido-bis{[4-amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ<i>N</i>^1^]chloridomercury(II)}
Formula	C24 H20 Cl4 Hg2 N12
Calculated formula	C24 H20 Cl4 Hg2 N12
SMILES	c1(n[n]2[Hg]3(Cl)([Cl][Hg]4([n]5ccccc5c5[n]4nc(c4ccccn4)n5N)(Cl)[Cl]3)[n]3ccccc3c2n1N)c1ccccn1
Title of publication	Di-μ-chlorido-bis{[4-amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ<i>N</i>^1^]chloridomercury(II)}
Authors of publication	Guo, Jian; Tang, Min; Chen, Jing; Li, Cheng-Peng
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	9
Pages of publication	m1180
a	11.3634 ± 0.0004 Å
b	14.9962 ± 0.0006 Å
c	17.2328 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2936.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.0583
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
181238 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/16.	2231693.cif 2231693.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2231693.cif 2231693.hkl
171761	2015-12-30	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2.	2231693.cif 2231693.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231693.cif 2231693.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2231693.cif 2231693.hkl
27934	2011-10-07	hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates.	2231693.cif 2231693.hkl
27828	2011-10-07	../uploads/cif-deposit/cod/cif Adding structures of 2231693 via cif-deposit CGI script.	2231693.cif