Crystallography Open Database

Information card for entry 7027317

Preview

Coordinates	7027317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H70 Cl4 F24 Hg3 P10
Calculated formula	C77 H70 Cl4 F24 Hg3 P10
SMILES	[Hg]123[Hg]4([Hg]1([P](C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[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-].C(Cl)Cl.C(Cl)Cl
Title of publication	Host‒guest chemistry of the cluster [Hg3(μ-dppm)3]4+ [dppm = bis(diphenylphosphino)methane] with oxo- and fluoro-anions
Authors of publication	Knoepfler-Mühlecker, Anna; Scheffter, Birgit; Kopacka, Holger; Wurst, Klaus; Peringer, Paul
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	15
Pages of publication	2525
a	14.559 ± 0.004 Å
b	44.421 ± 0.011 Å
c	15.113 ± 0.003 Å
α	90°
β	115.12 ± 0.02°
γ	90°
Cell volume	8850 ± 4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1153
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for all reflections	0.253
Weighted residual factors for significantly intense reflections	0.1438
Goodness-of-fit parameter for all reflections	1.142
Goodness-of-fit parameter for significantly intense reflections	1.221
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179979 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/73.	7027317.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.	7027317.cif
95266	2014-01-28	cif/ Adding structures of 7027316, 7027317, 7027318, 7027319, 7027320, 7027321 via cif-deposit CGI script.	7027317.cif