Crystallography Open Database

Information card for entry 2228460

Preview

Coordinates	2228460.cif
Structure factors	2228460.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>C-meso-N-meso</i>-5,12-Dimethyl-7,14-diphenyl-1,4,8,11- tetraazacyclotetradeca-4,11-diene)nickel(II) bis[<i>O</i>,<i>O</i>'-bis(4-methylphenyl) dithiophosphate]
Formula	C52 H60 N4 Ni O4 P2 S4
Calculated formula	C52 H60 N4 Ni O4 P2 S4
SMILES	C1(C[C@H](c2ccccc2)[NH]2CC[N]3[Ni]42[N]=1CC[NH]4[C@@H](CC=3C)c1ccccc1)C.O(P(Oc1ccc(cc1)C)(=S)[S-])c1ccc(cc1)C.O(P(Oc1ccc(cc1)C)(=S)[S-])c1ccc(cc1)C
Title of publication	(<i>C-meso-N-meso</i>-5,12-Dimethyl-7,14-diphenyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)nickel(II) bis[<i>O</i>,<i>O</i>'-bis(4-methylphenyl) dithiophosphate]
Authors of publication	Zou, Li-Ke; Xie, Bin; Feng, Jian-Shen; Lai, Chuan
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	12
Pages of publication	m1663 - m1664
a	10.04828 ± 0.00018 Å
b	19.6896 ± 0.0004 Å
c	13.5112 ± 0.0003 Å
α	90°
β	106.9 ± 0.002°
γ	90°
Cell volume	2557.7 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
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	0.0473
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181205 (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 2/22/84.	2228460.cif 2228460.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.	2228460.cif 2228460.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2228460.cif 2228460.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.	2228460.cif 2228460.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2228460.cif 2228460.hkl
11387	2011-02-15	hkl/: Adding Reflection data for the recently deposited IUCr-originating structures.	2228460.cif 2228460.hkl
5789	2011-01-06	../uploads/cif-deposit/cod/cif Adding structures of 2228452, 2228453, 2228454, 2228455, 2228456, 2228457, 2228458, 2228459, 2228460, 2228461 via cif-deposit CGI script.	2228460.cif