Crystallography Open Database

Information card for entry 2227263

Preview

Coordinates	2227263.cif
Structure factors	2227263.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	(2-Carboxyacetato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(<i>rac</i>-5,5,7,12,12,14- hexamethyl-1,4,8,11-tetraazacyclotetradecane- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) perchlorate acetonitrile solvate
Formula	C21 H42 Cl N5 Ni O8
Calculated formula	C21 H42 Cl N5 Ni O8
SMILES	[Ni]1234([O]=C(O1)CC(=O)O)[NH]1CC[NH]2[C@@H](C)CC([NH]3CC[NH]4[C@@H](C)CC1(C)C)(C)C.Cl(=O)(=O)(=O)[O-].N#CC.[Ni]1234([O]=C(O1)CC(=O)O)[NH]1CC[NH]2[C@H](C)CC([NH]3CC[NH]4[C@H](C)CC1(C)C)(C)C.Cl(=O)(=O)(=O)[O-].N#CC
Title of publication	(2-Carboxyacetato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(<i>rac</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) perchlorate acetonitrile solvate
Authors of publication	Ou, Guang-Chuan; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	m1468
a	9.5236 ± 0.0004 Å
b	10.1766 ± 0.0004 Å
c	15.3372 ± 0.0006 Å
α	92.899 ± 0.001°
β	107.388 ± 0.001°
γ	106.516 ± 0.001°
Cell volume	1344.99 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301805 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure.	2227263.cif 2227263.hkl
181193	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 2/22/72.	2227263.cif 2227263.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.	2227263.cif 2227263.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227263.cif 2227263.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.	2227263.cif 2227263.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227263.cif 2227263.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227263.cif 2227263.hkl
4300	2010-12-17	../uploads/cif-deposit/cod/cif Adding structures of 2227263 via cif-deposit CGI script.	2227263.cif