Crystallography Open Database

Information card for entry 8102551

Preview

Coordinates	8102551.cif

Structure parameters

Chemical name	Poly-[Bis[aqua[Dipyrido[3,2-a:2',3'-c]phenazine] nickel(II)-4,4'-oxybis(benzoato)]] 2.5-water solvent
Formula	C128 H90 N16 Ni4 O29
Calculated formula	C128 H72 N16 Ni4 O29
Title of publication	Crystal structure of bis{aqua[dipyrido[3,2-a:2',3'-c]-phenazine]-[4,4'-oxybis(benzoato)]nickel(II)} — water (1:2.5), [Ni(H2O)(C18H10N4)(C14H8O5)]2 · 2.5H2O
Authors of publication	Shuang Han; Wan-Cheng Li; Dao-Cheng Xia; Dao-Peng Xia
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	535
a	14.64 ± 0.005 Å
b	18.279 ± 0.005 Å
c	22.974 ± 0.005 Å
α	90 ± 0.005°
β	100.005 ± 0.005°
γ	90 ± 0.005°
Cell volume	6054 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0958
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1928
Weighted residual factors for all reflections included in the refinement	0.222
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	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.	8102551.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102551.cif
13290	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102551 via cif-deposit CGI script.	8102551.cif