Crystallography Open Database

Information card for entry 7027187

Preview

Coordinates	7027187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H46 Cl3 O9 P3 Pt3 Rh2
Calculated formula	C64 H46 Cl3 O9 P3 Pt3 Rh2
SMILES	[Pt]123([Pt]4567([Pt]89([Rh]%1014([Rh]258(C3=O)(C7=O)(C#[O])C%10=O)(C9=O)(C6=O)C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClC(Cl)Cl
Title of publication	Synthesis and structural characterisation of the mixed metal clusters [Rh2Pt3(μ-CO)5(CO)4(PPh3)3] and [Rh2Pt2(μ-CO)3(CO)4(PPh3)3]; crystal structure of [Rh2Pt3(μ-CO)5(CO)4(PPh3)3] †
Authors of publication	Dolgushin, Fiodor M.; Grachova, Elena V.; Heaton, Brian T.; Iggo, Jonathan A.; Koshevoy, Igor O.; Podkorytov, Ivan S.; Smawfield, Daniel J.; Tunik, Sergey P.; Whyman, Robin; Yanovskii, Aleksandr I.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	10
Pages of publication	1609
a	34.12 ± 0.012 Å
b	24.245 ± 0.007 Å
c	24.169 ± 0.008 Å
α	90°
β	134.21 ± 0.02°
γ	90°
Cell volume	14331 ± 9 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.132
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for all reflections	0.1684
Weighted residual factors for significantly intense reflections	0.1354
Goodness-of-fit parameter for all reflections	0.96
Goodness-of-fit parameter for significantly intense reflections	1.096
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
179977 (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 7/02/71.	7027187.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.	7027187.cif
95127	2014-01-28	cif/ Adding structures of 7027187 via cif-deposit CGI script.	7027187.cif