Crystallography Open Database

Information card for entry 1512480

Preview

Coordinates	1512480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H49 Cl2 N7 Ni O10
Calculated formula	C24 H49 Cl2 N7 Ni O10
SMILES	[Ni]12345[NH]6C(C)(C)C[C@@H]([N]1(CC[NH]2C(C)(C)C[C@@H]([N]3(CC6)C[C@H](N4)OC)C)CC(=[NH]5)OC)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CC#N.[Ni]12345[NH]6C(C)(C)C[C@H]([N]1(CC[NH]2C(C)(C)C[C@H]([N]3(CC6)C[C@@H](N4)OC)C)CC(=[NH]5)OC)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CC#N
Title of publication	Synthesis and hydrolysis of cis-octahedral nickel(II) complexes with C-racemic tetraaza macrocycles bearing two imidate ester pendant arms
Authors of publication	Soonmoo Bang; Nahee Kim; Shin-Geol Kang; Jong Hwa Jeong
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	392
Pages of publication	184 - 191
a	12.8688 ± 0.0014 Å
b	17.306 ± 0.002 Å
c	15.1606 ± 0.0017 Å
α	90°
β	98.251 ± 0.002°
γ	90°
Cell volume	3341.4 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1352
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1983
Weighted residual factors for all reflections included in the refinement	0.2763
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512480.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512480.cif
89409	2013-10-24	cif/ Adding structures of 1512480 via cif-deposit CGI script.	1512480.cif