Crystallography Open Database

Information card for entry 7027905

Preview

Coordinates	7027905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H52 F6 N2 Ni O9 P2 S2
Calculated formula	C52 H52 F6 N2 Ni O9 P2 S2
SMILES	[Ni]12([P](c3c(cccc3)C3=[N]2[C@H](CO3)CC(C)C)(c2ccccc2)c2ccccc2)[P](c2c(cccc2)C2=[N]1[C@H](CO2)CC(C)C)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
Title of publication	Perfect complementarity in the fitting of two homochiral heterodonor ligands around a nickel(II) centre: an ‘intramolecular embrace’
Authors of publication	Bray, Katharine L.; Butts, Craig P.; Lloyd-Jones, Guy C.; Murray, Martin
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	9
Pages of publication	1421
a	12.6377 ± 0.0005 Å
b	15.6545 ± 0.0006 Å
c	28.4325 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5625 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.1673
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for all reflections	0.1172
Weighted residual factors for significantly intense reflections	0.0885
Goodness-of-fit parameter for all reflections	1.01
Goodness-of-fit parameter for significantly intense reflections	1.097
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
179985 (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 7/02/79.	7027905.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.	7027905.cif
96593	2014-01-29	cif/ Adding structures of 7027905 via cif-deposit CGI script.	7027905.cif