Crystallography Open Database

Information card for entry 4304897

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Structure parameters

Formula	C22 H52 N2 Ni O P2 Si2
Calculated formula	C22 H52 N2 Ni O P2 Si2
SMILES	[Ni]12([P](C[Si](N2[Si](C)(C)C[P]1(C(C)(C)C)C(C)(C)C)(C)C)(C(C)(C)C)C(C)(C)C)N=O
Title of publication	The Effect of One Valence Electron: Contrasting (PNP)Ni(CO) with (PNP)Ni(NO) to Understand the Half-Bent NiNO Unit
Authors of publication	Benjamin C. Fullmer; Maren Pink; Hongjun Fan; Xiaofan Yang; Mu-Hyun Baik; Kenneth G. Caulton
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	3888 - 3892
a	18.168 ± 0.005 Å
b	10.112 ± 0.002 Å
c	16.372 ± 0.004 Å
α	90°
β	98.558 ± 0.006°
γ	90°
Cell volume	2974.3 ± 1.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
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	0.0892
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4304897.cif
179086	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/48.	4304897.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304897.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304897.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4304897.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304897.cif