Crystallography Open Database

Information card for entry 2018147

2018146 << 2018147 >> 2018148

Preview

Coordinates	2018147.cif
Structure factors	2018147.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-poly[[{[4-(trimethylammonio)benzenethiolate- κ<i>S</i>]mercury(II)}bis[μ-4-(trimethylammonio)benzenethiolate- κ^2^<i>S</i>:<i>S</i>]{[4-(trimethylammonio)benzenethiolate- κ<i>S</i>]mercury(II)}-μ-1,1'-(hexane-1,6-diyl)bis(1<i>H</i>- benzimidazole)-κ^2^<i>N</i>^3^:<i>N</i>^3'^] tetrakis(hexafluoridophosphate)]
Formula	C56 H74 F24 Hg2 N8 P4 S4
Calculated formula	C56 H74 F24 Hg2 N8 P4 S4
SMILES	c1(ccc(cc1)[N+](C)(C)C)S[Hg]([n]1cn(c2c1cccc2)CCCCCCn1c[n](c2ccccc12)[Hg](Sc1ccc(cc1)[N+](C)(C)C)Sc1ccc([N+](C)(C)C)cc1)Sc1ccc([N+](C)(C)C)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Mercury(II) thiolate complexes of two flexible benzimidazole-based ligands
Authors of publication	Shang, Hai; Zheng, Ai-Xia; Liu, Dong; Ren, Zhi-Gang; Lang, Jian-Ping
Journal of publication	Acta Crystallographica Section C
Year of publication	2011
Journal volume	67
Journal issue	7
Pages of publication	m237 - m240
a	9.871 ± 0.002 Å
b	10.364 ± 0.002 Å
c	18.078 ± 0.004 Å
α	98.39 ± 0.03°
β	97.85 ± 0.03°
γ	94.05 ± 0.03°
Cell volume	1804.7 ± 0.7 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	2018147.cif 2018147.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.	2018147.cif 2018147.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018147.cif 2018147.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.	2018147.cif 2018147.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2018147.cif 2018147.hkl
23417	2011-08-08	hkl/ Adding Fobs data for the recently deposited coordinates from IUCr.	2018147.cif 2018147.hkl
22955	2011-08-04	../uploads/cif-deposit/cod/cif Adding structures of 2018146, 2018147 via cif-deposit CGI script.	2018147.cif