Crystallography Open Database

Information card for entry 4319816

4319815 << 4319816 >> 4319817

Preview

Coordinates	4319816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H78 Cl2 Cu N10 Ni2 O14
Calculated formula	C39 H78 Cl2 Cu N10 Ni2 O14
SMILES	[Cu]123[N](=C4C(O1)=[O][Ni]156(O4)[NH]4C(C[C@@H]([NH]1CC[NH]5C(C[C@@H]([NH]6CC4)C)(C)C)C)(C)C)CCC[N]3=C1O[Ni]345(OC1=[O]2)[NH]1C(C[C@H]([NH]3CC[NH]4C(C[C@H]([NH]5CC1)C)(C)C)C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Cu]123[N](=C4C(O1)=[O][Ni]156(O4)[NH]4C(C[C@H]([NH]1CC[NH]5C(C[C@H]([NH]6CC4)C)(C)C)C)(C)C)CCC[N]3=C1O[Ni]345(OC1=[O]2)[NH]1C(C[C@@H]([NH]3CC[NH]4C(C[C@@H]([NH]5CC1)C)(C)C)C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Oxamato-Bridged Trinuclear NiIICuIINiII Complexes with Irregular Spin State Structures and a Binuclear NiIICuII Complex with an Unusual Supramolecular Structure: Crystal Structure and Magnetic Properties
Authors of publication	En-Qing Gao; Jin-Kui Tang; Dai-Zheng Liao; Zong-Hui Jiang; Shi-Ping Yan; Geng-Lin Wang
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3134 - 3140
a	35.376 ± 0.004 Å
b	10.7433 ± 0.0011 Å
c	14.3949 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	5470.9 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1458
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1591
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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
179278 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/98.	4319816.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319816.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319816.cif
16621	2011-03-25	../uploads/cif-deposit/cod/cif Adding structures of 4319816 via cif-deposit CGI script.	4319816.cif