Crystallography Open Database

Information card for entry 2018844

2018843 << 2018844 >> 2018845

Preview

Coordinates	2018844.cif
Structure factors	2018844.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[aqua(μ~3~-4,4'-sulfonyldibenzoato)(3,4,7,8-tetramethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]
Formula	C30 H26 Cd N2 O7 S
Calculated formula	C30 H26 Cd N2 O7 S
SMILES	[Cd]12([OH2])([n]3cc(c(c4ccc5c(c(c[n]1c5c34)C)C)C)C)OC(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)[O]([Cd]13([n]4cc(c(c5ccc6c(c(c[n]1c6c45)C)C)C)C)(OC(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O2)[OH2])[Cd]12([OH2])([n]4cc(c(c5ccc6c(c(c[n]1c6c45)C)C)C)C)[O]3C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O[Cd]1([n]3cc(c(c4ccc5c(c(c[n]1c5c34)C)C)C)C)(OC(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O2)[OH2]
Title of publication	A one-dimensional coordination polymer based on Cd~2~O~2~ clusters: poly[aqua(μ~3~-4,4'-sulfonyldibenzoato)(3,4,7,8-tetramethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]
Authors of publication	Tao, Jian-Qing
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	244 - 246
a	8.0981 ± 0.001 Å
b	12.2931 ± 0.0016 Å
c	14.6297 ± 0.0019 Å
α	78.157 ± 0.001°
β	80.994 ± 0.001°
γ	74.005 ± 0.001°
Cell volume	1362.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180857 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/88.	2018844.cif 2018844.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018844.cif 2018844.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2018844.cif 2018844.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2018844.cif 2018844.hkl
78880	2013-04-02	cif/ Adding structures of 2018844 via cif-deposit CGI script.	2018844.cif