Crystallography Open Database

Information card for entry 7103742

Preview

Coordinates	7103742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H46 Ni O2 P2
Calculated formula	C27 H46 Ni O2 P2
SMILES	[Ni]12([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)O[C@@]1(OC(=CC[C@@H]1C)C)c1c2cccc1.[Ni]12([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)O[C@]1(OC(=CC[C@H]1C)C)c1c2cccc1
Title of publication	Addition Reactions of O-bound Cyclic Nickel Enolates to alpha,beta-Unsaturated Ketones.
Authors of publication	Juan Campora; Ernesto Carmona; Claudia Graiff; Celia M. Maya; Pilar Palma; Antonio Tiripicchio
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
a	10.364 ± 0.004 Å
b	14.185 ± 0.004 Å
c	19.437 ± 0.005 Å
α	90°
β	98.64 ± 0.03°
γ	90°
Cell volume	2825.1 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
180140 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/37.	7103742.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.	7103742.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7103742.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103742.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7103742.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103742.cif