Crystallography Open Database

Information card for entry 8103022

Preview

Coordinates	8103022.cif

Structure parameters

Formula	C95 H104 N22 Ni4 O24
Calculated formula	C95 H78 N22 Ni4 O24
Title of publication	Crystal structure of tetra[(3,5-pyrazoledicarboxylic)(tripyridine)nickel(II)] - pyridine - methanol - water (1:2:5:3), [Ni(C5H2N2O4)(C5H5N)3]4 · 2C5H5N · 5CH3OH · 3H2O
Authors of publication	Hong-Jun Bai; Fu-Gang Xin; Zeng-Lin Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	4
Pages of publication	478
a	10.0154 ± 0.0004 Å
b	18.6248 ± 0.0007 Å
c	28.3013 ± 0.0011 Å
α	90°
β	93.718 ± 0.001°
γ	90°
Cell volume	5268.1 ± 0.4 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	0.0757
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1876
Weighted residual factors for all reflections included in the refinement	0.1978
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	8103022.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.	8103022.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103022.cif
13761	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8103022 via cif-deposit CGI script.	8103022.cif