Crystallography Open Database

Information card for entry 2102093

2102092 << 2102093 >> 2102094

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Coordinates	2102093.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetrakis-μ-decylcarboxylato-bis(dodecylnicotinato)-dicopper (II)
Formula	C76 H134 Cu2 N2 O12
Calculated formula	C76 H134 Cu2 N2 O12
SMILES	[Cu]1234([n]5cc(ccc5)C(=O)OCCCCCCCCCCCC)[O]=C(CCCCCCCCC)O[Cu]1([n]1cc(ccc1)C(=O)OCCCCCCCCCCCC)([O]=C(CCCCCCCCC)O2)(OC(CCCCCCCCC)=[O]4)[O]=C(CCCCCCCCC)O3
Title of publication	Synthesis, structure and magnetic properties of tetrakis-μ-carboxylato-bis(dodecylnicotinato)dicopper(II) complexes; crystal and molecular structure of the decyl carboxylate derivative
Authors of publication	Rusjan, Marcia; Chaia, Zulema D.; Piro, Oscar E.; Guillon, Daniel; Cukiernik, Fabio D.
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	4
Pages of publication	666 - 672
a	10.231 ± 0.003 Å
b	12.878 ± 0.004 Å
c	16.804 ± 0.002 Å
α	92.39 ± 0.02°
β	104.31 ± 0.02°
γ	106.17 ± 0.03°
Cell volume	2045.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for all reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections	1.053
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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