Crystallography Open Database

Information card for entry 7027391

Preview

Coordinates	7027391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H62 As P
Calculated formula	C33 H62 As P
SMILES	[As](CP([C@H]1[C@@H](CC[C@H](C1)C)C(C)C)[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)(C1CCCCC1)C1CCCCC1
Title of publication	A new synthetic route to ligands of the general composition R2PCH2ER′2 (E = P, As) and some rhodium complexes derived thereof
Authors of publication	Wolf, Justin; Manger, Matthias; Schmidt, Ulrich; Fries, Guido; Barth, Dietmar; Weberndörfer, Birgit; Vicic, David A.; Jones, William D.; Werner, Helmut
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	11
Pages of publication	1867
a	10.064 ± 0.0004 Å
b	10.064 ± 0.0004 Å
c	57.716 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	5062.5 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for all reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections	0.927
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
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.	7027391.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.	7027391.cif
95342	2014-01-28	cif/ Adding structures of 7027390, 7027391 via cif-deposit CGI script.	7027391.cif