Crystallography Open Database

Information card for entry 2018115

2018114 << 2018115 >> 2018116

Preview

Coordinates	2018115.cif
Structure factors	2018115.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-poly[[[dibromidomercury(II)]-μ-2,5-bis{5-methyl- 2-[(4-pyridyl)methoxy]phenyl}-1,3,4-oxadiazole] methanol monosolvate]
Formula	C29 H28 Br2 Hg N4 O4
Calculated formula	C29 H28 Br2 Hg N4 O4
SMILES	[Hg](Br)(Br)([n]1ccc(COc2c(c3nnc(c4c(ccc(c4)C)OCc4ccncc4)o3)cc(cc2)C)cc1)[n]1ccc(cc1)COc1ccc(cc1c1nnc(c2cc(ccc2OCc2cc[n]([Hg](Br)Br)cc2)C)o1)C.CO.CO
Title of publication	Coordination-directed one-dimensional coordination polymers generated from a new oxadiazole bridging ligand and Hg<i>X</i>~2~ (<i>X</i> = Cl, Br and I)
Authors of publication	Yang, Rui; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin
Journal of publication	Acta Crystallographica Section C
Year of publication	2011
Journal volume	67
Journal issue	6
Pages of publication	m176 - m180
a	8.8247 ± 0.0012 Å
b	12.9673 ± 0.0018 Å
c	13.0197 ± 0.0018 Å
α	95.747 ± 0.002°
β	99.101 ± 0.002°
γ	98.902 ± 0.002°
Cell volume	1441.5 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
180850 (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 2/01/81.	2018115.cif 2018115.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.	2018115.cif 2018115.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018115.cif 2018115.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.	2018115.cif 2018115.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2018115.cif 2018115.hkl
22560	2011-07-04	hkl/ Adding Fobs files for the recent IUCr data deposition.	2018115.cif 2018115.hkl
22482	2011-07-04	../uploads/cif-deposit/cod/cif Adding structures of 2018113, 2018114, 2018115, 2018116 via cif-deposit CGI script.	2018115.cif