Crystallography Open Database

Information card for entry 4310142

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Coordinates	4310142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H98 Co2 N12 O24 Rh2
Calculated formula	C62 H98 Co2 N12 O24 Rh2
SMILES	[C@]1(C)(C(=O)N2C(C)(C)C[N]34C[C@@](OC)(C)C(=O)N5C(C)(C)C[N]6(C1)Cc1[n](c(ccc1)C3)[Co]2456C#[N][Rh]1234[O]=C(C)O[Rh]4([N]#C[Co]4567N8C(=O)[C@@](C)(OC)C[N]96CC(N5C(=O)[C@@](C[N]4(CC8(C)C)Cc4[n]7c(C9)ccc4)(OC)C)(C)C)([O]=C(O2)C)(OC(=[O]3)C)[O]=C(O1)C)OC.O.CO.O.O.O.CO.O.O
Title of publication	Synthesis and Properties of Cobalt(III) Complexes of 4-Substituted Pyridine-Capped Dioxocyclams
Authors of publication	Angela L. Reiff; Eva M. Garcia-Frutos; Jun Mo Gil; Oren P. Anderson; Louis S. Hegedus
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	9162 - 9174
a	39.481 ± 0.008 Å
b	39.481 ± 0.008 Å
c	14.574 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	19674 ± 8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1157
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for significantly intense reflections	0.1885
Weighted residual factors for all reflections included in the refinement	0.2167
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
179140 (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 4/31/01.	4310142.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4310142.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310142.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310142.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310142.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310142.cif