Crystallography Open Database

Information card for entry 2236856

Preview

Coordinates	2236856.cif
Structure factors	2236856.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[μ-<i>O</i>-isopropyl (4-ethoxyphenyl)dithiophosphonato- κ^2^<i>S</i>:<i>S</i>']bis{[<i>O</i>-isopropyl (4-ethoxyphenyl)dithiophosphonato-κ^2^<i>S</i>,<i>S</i>']mercury(II)}
Formula	C44 H64 Hg2 O8 P4 S8
Calculated formula	C44 H64 Hg2 O8 P4 S8
SMILES	C(OP1(=[S][Hg]2(S1)SP(OC(C)C)(=[S][Hg]1(SP(c3ccc(cc3)OCC)(OC(C)C)=[S]1)SP(OC(C)C)(=[S]2)c1ccc(OCC)cc1)c1ccc(OCC)cc1)c1ccc(cc1)OCC)(C)C
Title of publication	Bis[μ-<i>O</i>-isopropyl (4-ethoxyphenyl)dithiophosphonato-κ^2^<i>S</i>:<i>S</i>']bis{[<i>O</i>-isopropyl (4-ethoxyphenyl)dithiophosphonato-κ^2^<i>S</i>,<i>S</i>']mercury(II)}
Authors of publication	Sewpersad, Shirveen; Van Zyl, Werner E.
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	12
Pages of publication	m1488 - m1489
a	11.079 ± 0.003 Å
b	11.985 ± 0.003 Å
c	12.253 ± 0.003 Å
α	62.908 ± 0.004°
β	84.418 ± 0.004°
γ	80.862 ± 0.004°
Cell volume	1429.5 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0294
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0465
Weighted residual factors for all reflections included in the refinement	0.0487
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
181290 (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 2/23/68.	2236856.cif 2236856.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.	2236856.cif 2236856.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236856.cif 2236856.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.	2236856.cif 2236856.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2236856.cif 2236856.hkl
71111	2013-01-18	cif/ Adding structures of 2236856 via cif-deposit CGI script.	2236856.cif