Crystallography Open Database

Information card for entry 4317146

Preview

Coordinates	4317146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H98 Co Fe2 N10 O28
Calculated formula	C94 H98 Co Fe2 N10 O28
SMILES	[Co]12([O]=C3C(=[O]1)O[Fe]14(O3)(OC(=[O]3)C(=[O]5)O1)OC(=O)C(=O)O4)[O]=C1C(=[O]2)O[Fe]24(O1)(OC(=O)C(=O)O2)OC(=[O]1)C(O4)=[O][Co]24135([O]=C1C(=[O]2)O[Fe]23(O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3)[O]=C1C(=[O]4)O[Fe]23(O1)(OC(=O)C(=O)O2)OC(=O)C(O3)=O.N(C)(c1ccc(cc1)C=O)C.O.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.O.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.N(C)(C)c1ccc(cc1)C=O.N(C)(c1ccc(cc1)C=O)C.O.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.O.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.N(C)(C)c1ccc(cc1)C=O
Title of publication	Slow Relaxation of the Magnetization in Non-Linear Optical Active Layered Mixed Metal Oxalate Chains
Authors of publication	Elena Cariati; Renato Ugo; Giuseppe Santoro; Elisa Tordin; Lorenzo Sorace; Andrea Caneschi; Angelo Sironi; Piero Macchi; Nicola Casati
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10894 - 10901
a	39.364 ± 0.003 Å
b	48.759 ± 0.004 Å
c	9.4875 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	18210 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.2095
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for significantly intense reflections	0.2127
Weighted residual factors for all reflections included in the refinement	0.2801
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179251 (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 4/31/71.	4317146.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317146.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317146.cif
10658	2011-02-12	../uploads/cif-deposit/cod/cif Adding structures of 4317146 via cif-deposit CGI script.	4317146.cif