Crystallography Open Database

Information card for entry 7024003

Preview

Coordinates	7024003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H52 Br4 N8 Ni3 O10 P2 S4
Calculated formula	C52 H52 Br4 N8 Ni3 O10 P2 S4
SMILES	C(OP1(OC(C)C)N2C(=S)Nc3cccc4[n]3[Ni]352([O]=Cc2c([O]3[Ni]3678[N]4=Cc4cc(Br)ccc4[O]8[Ni]489([S]=P(OC(C)C)(OC(C)C)N4C(=S)Nc4cccc([n]84)[N]3=Cc3cc(ccc3[O]56)Br)[O]=Cc3c(ccc(c3)Br)[O]79)ccc(c2)Br)[S]=1)(C)C
Title of publication	From a mononuclear Ni(II) precursor to antiferromagnetically coupled trinuclear double-stranded helicates.
Authors of publication	Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Rouzières, Mathieu; Clérac, Rodolphe; Garcia, Yann
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	47
Pages of publication	16470 - 16473
a	33.853 ± 0.019 Å
b	10.6228 ± 0.0011 Å
c	23.605 ± 0.013 Å
α	90°
β	130.11 ± 0.09°
γ	90°
Cell volume	6492 ± 10 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1019
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.1637
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179945 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/40.	7024003.cif
91626	2013-12-13	cif/ Adding structures of 7024001, 7024002, 7024003 via cif-deposit CGI script.	7024003.cif