Crystallography Open Database

Information card for entry 2228846

Preview

Coordinates	2228846.cif
Structure factors	2228846.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	(5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)nickel(II) bis[<i>O</i>,<i>O</i>'-bis(4-<i>tert</i>-butylphenyl) dithiophosphate]
Formula	C56 H84 N4 Ni O4 P2 S4
Calculated formula	C56 H84 N4 Ni O4 P2 S4
SMILES	C1(C)CC(C)(C)[NH]2[Ni]34[N](CC2)=C(CC(C)(C)[NH]4CC[N]=13)C.c1(OP(Oc2ccc(cc2)C(C)(C)C)(=S)[S-])ccc(cc1)C(C)(C)C.c1(OP(Oc2ccc(cc2)C(C)(C)C)(=S)[S-])ccc(cc1)C(C)(C)C
Title of publication	(5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)nickel(II) bis[<i>O</i>,<i>O</i>'-bis(4-<i>tert</i>-butylphenyl) dithiophosphate]
Authors of publication	Lai, Chuan; Xie, Bin; Zou, Li-Ke; Feng, Jian-Shen
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	1
Pages of publication	m17
a	9.445 ± 0.002 Å
b	12.168 ± 0.003 Å
c	12.74 ± 0.003 Å
α	95.965 ± 0.004°
β	91.36 ± 0.003°
γ	99.787 ± 0.004°
Cell volume	1433.8 ± 0.6 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	2228846.cif 2228846.hkl
181209	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 2/22/88.	2228846.cif 2228846.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2228846.cif 2228846.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2228846.cif 2228846.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.	2228846.cif 2228846.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2228846.cif 2228846.hkl
11387	2011-02-15	hkl/: Adding Reflection data for the recently deposited IUCr-originating structures.	2228846.cif 2228846.hkl
10060	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 2228846 via cif-deposit CGI script.	2228846.cif