Crystallography Open Database

Information card for entry 4082787

Preview

Coordinates	4082787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H66 Cl4 N10 Ni O9 Rh2
Calculated formula	C60 H58 Cl4 N8 Ni Rh2
SMILES	[Rh]1234(Cl)(Cl)([n]5ccc(c6cc7[n]8[Ni]9%10([n]%11ccccc7%11)([n]7c(c8c6)cccc7)[n]6ccccc6c6[n]9c(cc(c6)c6cc[n]([Rh]789%11(Cl)(Cl)[c]%12([c]7([c]8([c]9([c]%11%12C)C)C)C)C)cc6)c6[n]%10cccc6)cc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Box-like Heterometallic Macrocycles Derived from Bis-Terpyridine Metalloligands
Authors of publication	Liu, Jing-Jing; Lin, Yue-Jian; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	5
Pages of publication	1283
a	53.4454 ± 0.0009 Å
b	8.8419 ± 0.0002 Å
c	33.77 ± 0.0006 Å
α	90°
β	112.029 ± 0.001°
γ	90°
Cell volume	14793.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0605
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1489
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178716 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/27.	4082787.cif
108255	2014-03-29	cif/ Adding structures of 4082780, 4082781, 4082782, 4082783, 4082784, 4082785, 4082786, 4082787 via cif-deposit CGI script.	4082787.cif