Crystallography Open Database

Information card for entry 4319529

4319528 << 4319529 >> 4319530

Preview

Coordinates	4319529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 I2 Ni O4 P2
Calculated formula	C30 H32 I2 Ni O4 P2
SMILES	[Ni]1(I)(I)[P](CC[P]1(c1c(cccc1)OC)c1c(cccc1)OC)(c1c(cccc1)OC)c1c(cccc1)OC
Title of publication	Autoionization of Homogeneous Nickel(II) Diphosphane Hydrogenation Catalysts. An NMR Study and Crystal Structures of [Ni(o-MeO-dppe)I2] and [Ni(o-MeO-dppe)2](PF6)2
Authors of publication	Ingrid M. Angulo; Elisabeth Bouwman; Martin Lutz; Wilhelmus P. Mul; Anthony L. Spek
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2073 - 2082
a	12.1309 ± 0.0001 Å
b	16.5759 ± 0.0003 Å
c	17.6474 ± 0.0002 Å
α	90°
β	119.325 ± 0.001°
γ	90°
Cell volume	3093.82 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0362
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
198633 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 700 files were changed.	4319529.cif
179275	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/95.	4319529.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319529.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319529.cif
16329	2011-03-24	../uploads/cif-deposit/cod/cif Adding structures of 4319529 via cif-deposit CGI script.	4319529.cif