Crystallography Open Database

Information card for entry 7028086

Preview

Coordinates	7028086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H56 N2 O4 P2 W
Calculated formula	C49 H56 N2 O4 P2 W
SMILES	[W]12([P](c3ccccc3)(c3ccccc3)[C@H]3C(=N[N]2=C2[C@@]4(CC[C@H]([C@H]2[P]1(c1ccccc1)c1ccccc1)C4(C)C)C)[C@@]1(CC[C@H]3C1(C)C)C)(C#[O])(C#[O])C#[O].OCC
Title of publication	Complexes of the (1R)-(+)-camphor azine diphosphines Z,Z-3,3′-Ph2PnC10H15N‒NC10H15PxPh2 and Z,Z-3,3′-Ph2PxC10H15N‒N C10H15PxPh2 (x = exo, n = endo) with Group 6 metal carbonyls: crystal structures of the ligands and fac-[W(CO)3(E,Z-Ph2PxC10H15 N‒NC10H15PxPh2)]
Authors of publication	Shaw, Bernard L.; Iranpoor, Nasser; Perera, Sarath D.; Thornton-Pett, Mark; Vessey, Jonathan D.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	11
Pages of publication	1885
a	11.308 ± 0.002 Å
b	11.867 ± 0.003 Å
c	32.999 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4428.2 ± 1.6 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for all reflections	0.0561
Weighted residual factors for significantly intense reflections	0.0512
Goodness-of-fit parameter for all reflections	1.015
Goodness-of-fit parameter for significantly intense reflections	1.018
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179986 (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 7/02/80.	7028086.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.	7028086.cif
97582	2014-01-29	cif/ Adding structures of 7028084, 7028085, 7028086 via cif-deposit CGI script.	7028086.cif