Crystallography Open Database

Information card for entry 4077690

Preview

Coordinates	4077690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 Hg N O5 P Pd S2
Calculated formula	C28 H32 Hg N O5 P Pd S2
SMILES	[Pd]1([S]=C(S1)N(C)C)([P](c1ccccc1C)(c1ccccc1C)c1ccccc1C[Hg]1OC(=O)C)OC(=[O]1)C.O
Title of publication	Reactivity of [M(C∧P)(S2CNMe2)] [M = Pt, Pd; C∧P = CH2−C6H4−P(o-tolyl)2-κC,P] toward Mercury(II) Carboxylates. X-ray Molecular Structures of [Pt(C∧P)(S2CNMe2)(O2CCF3)Hg(O2CCF3)] and [Pd(S2CNMe2){μ-P(o-tolyl)2−C6H4−CH2−}(μ-O2CCH3)Hg(O2CCH3)]
Authors of publication	Forniés, Juan; Martín, Antonio; Sicilia, Violeta; Villarroya, Pablo
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	6
Pages of publication	1107
a	8.012 ± 0.001 Å
b	35.069 ± 0.005 Å
c	11.355 ± 0.001 Å
α	90°
β	101.31 ± 0.01°
γ	90°
Cell volume	3128.5 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for all reflections	0.087
Weighted residual factors for significantly intense reflections	0.058
Goodness-of-fit parameter for all reflections	1.102
Goodness-of-fit parameter for significantly intense reflections	1.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178665 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/76.	4077690.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.	4077690.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077690.cif
54670	2012-04-28	cif/ Adding structures of 4077689, 4077690 via cif-deposit CGI script.	4077690.cif