Crystallography Open Database

Information card for entry 2018828

2018827 << 2018828 >> 2018829

Preview

Coordinates	2018828.cif
Structure factors	2018828.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[(3,4,7,8-tetramethyl-1,10-phenanthroline)cadmium(II)]-μ~3~-4,4'-sulfonyldibenzoato] trihydrate]
Formula	C30 H30 Cd N2 O9 S
Calculated formula	C30 H30 Cd N2 O9 S
SMILES	[Cd]1234([n]5cc(C)c(C)c6c5c5c(cc6)c(C)c(C)c[n]15)[O]=C(O2)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O[Cd]12([n]5cc(C)c(C)c6c5c5c(cc6)c(C)c(C)c[n]15)[O]=C(O2)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(O3)=[O][Cd]123([n]5cc(C)c(C)c6c5c5c(cc6)c(C)c(C)c[n]15)[O]=C(O2)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O[Cd]12([n]5cc(C)c(C)c6c5c5c(cc6)c(C)c(C)c[n]15)[O]=C(O2)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(O3)=[O]4.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	A one-dimensional coordination polymer with a three-dimensional supramolecular framework: <i>catena</i>-poly[[[(3,4,7,8-tetramethyl-1,10-phenanthroline)cadmium(II)]-μ~3~-4,4'-sulfonyldibenzoato] trihydrate]
Authors of publication	Wang, Jun; Tao, Jian-Qing; Xu, Xiao-Juan; Tan, Chun-Yun
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	241 - 243
a	13.5444 ± 0.0014 Å
b	11.9489 ± 0.0013 Å
c	18.518 ± 0.002 Å
α	90°
β	105.826 ± 0.001°
γ	90°
Cell volume	2883.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.067
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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.	2018828.cif 2018828.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.	2018828.cif 2018828.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.	2018828.cif 2018828.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2018828.cif 2018828.hkl
78839	2013-04-02	cif/ Adding structures of 2018828 via cif-deposit CGI script.	2018828.cif