Crystallography Open Database

Information card for entry 4310653

Preview

Coordinates	4310653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H22 Cl3 Co N4 O2
Calculated formula	C9 H22 Cl3 Co N4 O2
SMILES	[Co]123(Cl)(Cl)[NH2]CC[NH]1CC(C[NH]2CC[NH2]3)(C(=O)O)C.[Cl-]
Title of publication	Functionalized Macrocycles from Functionalized Tetra-Amines: Pendent-Arm Macrocycles Derived from Dichloropivalic Acid
Authors of publication	Paul V. Bernhardt; Jack M. Harrowfield; Yang Kim; George A. Koutsantonis; Young Hoon Lee; Pierre Thuéry
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1681 - 1688
a	12.5225 ± 0.0008 Å
b	9.1018 ± 0.0004 Å
c	13.6155 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1551.86 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0337
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
179145 (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 4/31/06.	4310653.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"	4310653.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310653.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310653.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4310653.cif
2141	2010-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4310653 via cif-deposit CGI script.	4310653.cif