Crystallography Open Database

Information card for entry 2227262

Preview

Coordinates	2227262.cif
Structure factors	2227262.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	μ-Cyanido-1:2κ^2^<i>N</i>:<i>C</i>-tricyanido-2κ^3^<i>C</i>-(<i>rac</i>- 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane- 1κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')dinickel(II) <i>N</i>,<i>N</i>-dimethylformamide monosolvate hemihydrate
Formula	C23 H44 N9 Ni2 O1.5
Calculated formula	C23 H44 N9 Ni2 O1.5
Title of publication	μ-Cyanido-1:2κ^2^<i>N</i>:<i>C</i>-tricyanido-2κ^3^<i>C</i>-(<i>rac</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-1κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')dinickel(II) <i>N</i>,<i>N</i>-dimethylformamide monosolvate hemihydrate
Authors of publication	Jiang, Hai-Ming; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	m1467
a	10.0122 ± 0.0005 Å
b	10.2109 ± 0.0005 Å
c	28.3246 ± 0.0015 Å
α	90°
β	91.468 ± 0.001°
γ	90°
Cell volume	2894.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0705
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181193 (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 2/22/72.	2227262.cif 2227262.hkl
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2227262.cif 2227262.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227262.cif 2227262.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.	2227262.cif 2227262.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227262.cif 2227262.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227262.cif 2227262.hkl
4299	2010-12-17	../uploads/cif-deposit/cod/cif Adding structures of 2227262 via cif-deposit CGI script.	2227262.cif