Crystallography Open Database

Information card for entry 8102446

Preview

Coordinates	8102446.cif

Structure parameters

Chemical name	Bis(diaqua-bis(1,10-phenanthroline)-zinc(ii))hexaaqua-zinc(ii) bis(1,3,5-benzenetricarboxyalte) hydrate
Formula	C66 H97 N8 O41.5 Zn3
Calculated formula	C66 H94 N8 O41.5 Zn3
Title of publication	Crystal structure of bis(diaqua-bis(1,10-phenanthroline)zinc(II)) hexaaquazinc(II) bis(1,3,5-benzenetricarboxylate) hydrate, [Zn(H2O)2(C12H8N2)2]2[Zn(H2O)6](C9H3O6)2 · 19.5H2O
Authors of publication	Zhaoxun Lian; Ning Zhao; Jiamin Zhang; Yongqing Gu; Xiabo Li; Bo Tang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	3
Pages of publication	399
a	12.7624 ± 0.0016 Å
b	18.957 ± 0.002 Å
c	18.057 ± 0.002 Å
α	90°
β	90.05°
γ	90°
Cell volume	4368.7 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0848
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.2023
Weighted residual factors for all reflections included in the refinement	0.2228
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102446.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102446.cif
13185	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102446 via cif-deposit CGI script.	8102446.cif