Crystallography Open Database

Information card for entry 7027238

Preview

Coordinates	7027238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H56 B2 O4 P2 Pt
Calculated formula	C48 H56 B2 O4 P2 Pt
SMILES	[Pt](B1Oc2c(O1)cccc2)(B1Oc2c(O1)cccc2)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Phosphine exchange reactions involving cis-[Pt(PPh3)2(Bcat)2] (cat = 1,2-O2C6H4) and the oxidative addition of 1,2-B2Cl2(NMe2)2 to Pt0
Authors of publication	Curtis, David; Lesley, M. J. Gerald; Norman, Nicholas C.; Orpen, A. Guy; Starbuck, Jonathan
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	10
Pages of publication	1687
a	16.752 ± 0.003 Å
b	12.174 ± 0.002 Å
c	22.85 ± 0.002 Å
α	90°
β	111.428 ± 0.01°
γ	90°
Cell volume	4337.9 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0652
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for all reflections	0.0608
Weighted residual factors for significantly intense reflections	0.053
Goodness-of-fit parameter for all reflections	0.987
Goodness-of-fit parameter for significantly intense reflections	1.034
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
179978 (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 7/02/72.	7027238.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.	7027238.cif
95183	2014-01-28	cif/ Adding structures of 7027236, 7027237, 7027238, 7027239, 7027240 via cif-deposit CGI script.	7027238.cif