Crystallography Open Database

Information card for entry 8102383

Preview

Coordinates	8102383.cif

Structure parameters

Formula	C9 H28 Co N6 O10
Calculated formula	C9 H28 Co N6 O10
SMILES	[Co]123(OC(=O)c4[n]1[nH]c(c4)C(=O)[O-])([NH2]CC[NH2]2)[NH2]CC[NH2]3.O.O.O.O.O.O
Title of publication	Crystal structure of (3,5-pyrazoledicarboxylato)-bis(diethylenediamine)cobalt(II) hexahydrate, [Co(C5H2N2O4)(C2H8N2)2] · 6H2O
Authors of publication	Kai Shi; Hong-Jun Bai; Zeng-Lin Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	2
Pages of publication	191
a	7.2589 ± 0.0008 Å
b	11.7832 ± 0.0012 Å
c	21.742 ± 0.002 Å
α	90°
β	91.628 ± 0.002°
γ	90°
Cell volume	1858.9 ± 0.3 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.159
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8102383.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102383.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102383.cif
13122	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102383 via cif-deposit CGI script.	8102383.cif