Crystallography Open Database

Information card for entry 2234877

Preview

Coordinates	2234877.cif
Structure factors	2234877.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[aqua(4,4'-dimethyl-2,2'-bipyridine- κ^2^<i>N</i>,<i>N</i>')zinc]-μ-3-chlorobenzene-1,2-dicaboxylato- κ^2^<i>O</i>^2^:<i>O</i>^3^] [[(4,4'-dimethyl-2,2'-bipyridine- κ^2^<i>N</i>,<i>N</i>')zinc]-μ-3-chlorobenzene-1,2-dicaboxylato- κ^2^<i>O</i>^2^:<i>O</i>^3^]]
Formula	C40 H32 Cl2 N4 O9 Zn2
Calculated formula	C40 H32 Cl2 N4 O9 Zn2
SMILES	[Zn]1([OH2])([n]2c(c3[n]1ccc(c3)C)cc(cc2)C)OC(=O)c1c(c(Cl)ccc1)C(=O)O[Zn]1([OH2])([n]2c(c3[n]1ccc(c3)C)cc(cc2)C)OC(=O)c1c(c(Cl)ccc1)C(=O)[O-].[Zn]1([n]2ccc(C)cc2c2[n]1ccc(c2)C)OC(=O)c1c(c(Cl)ccc1)C(=O)O[Zn]1([n]2ccc(C)cc2c2[n]1ccc(c2)C)OC(=O)c1c(c(Cl)ccc1)C(=O)[O-]
Title of publication	<i>catena</i>-Poly[[[aqua(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')zinc]-μ-3-chlorobenzene-1,2-dicaboxylato-κ^2^<i>O</i>^2^:<i>O</i>^3^] [[(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')zinc]-μ-3-chlorobenzene-1,2-dicaboxylato-κ^2^<i>O</i>^2^:<i>O</i>^3^]]
Authors of publication	Zhu, Yu; Li, Hai-Yang; Ma, Ming-Li
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	5
Pages of publication	m574 - m575
a	34.05 ± 0.004 Å
b	14.1831 ± 0.001 Å
c	7.8764 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3803.8 ± 0.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 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	0.0769
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MOKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181270 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/48.	2234877.cif 2234877.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2234877.cif 2234877.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2234877.cif 2234877.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2234877.cif 2234877.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2234877.cif 2234877.hkl
60383	2012-06-14	cif/ Adding structures of 2234877 via cif-deposit CGI script.	2234877.cif