Crystallography Open Database

Information card for entry 2226988

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Structure parameters

Chemical name	Bis(4-acetyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato- κ^2^<i>O</i>,<i>O</i>')bis(<i>N</i>,<i>N</i>-dimethylformamide- κ<i>O</i>)nickel(II)
Formula	C30 H36 N6 Ni O6
Calculated formula	C30 H36 N6 Ni O6
SMILES	c12n(c3ccccc3)nc(c2C(C)=[O][Ni]2(O1)(Oc1c(c(C)nn1c1ccccc1)C(C)=[O]2)([O]=CN(C)C)[O]=CN(C)C)C
Title of publication	Bis(4-acetyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato-κ^2^<i>O</i>,<i>O</i>')bis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)nickel(II)
Authors of publication	Zhu, Hualing; Wei, Zhen; Bu, Luxia; Xu, Xiaoping; Shi, Jun
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	8
Pages of publication	m904
a	8.7201 ± 0.0017 Å
b	17.119 ± 0.003 Å
c	9.852 ± 0.002 Å
α	90°
β	101.56 ± 0.03°
γ	90°
Cell volume	1440.9 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181190 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/69.	2226988.cif 2226988.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2226988.cif 2226988.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2226988.cif 2226988.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2226988.cif 2226988.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2226988.cif 2226988.hkl
1704	2010-11-03	hkl/2/ Adding Fobs files for the recently deposited IUCr data.	2226988.cif 2226988.hkl
1553	2010-10-08	cif/2/ Adding data from Acta-Cryst-E-2010_08/.	2226988.cif