Crystallography Open Database

Information card for entry 2238456

Preview

Coordinates	2238456.cif
Structure factors	2238456.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[aquabis(3-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]-μ-<i>N</i>,<i>N</i>-diethylnicotinamide-κ^2^<i>N</i>^1^:<i>O</i>]
Formula	C24 H24 Cd Cl2 N2 O6
Calculated formula	C24 H24 Cd Cl2 N2 O6
SMILES	[Cd]12([O]=C(O1)c1cc(Cl)ccc1)([O]=C(O2)c1cc(Cl)ccc1)([OH2])[n]1cc(ccc1)C(N(CC)CC)=[O][Cd]12([O]=C(O1)c1cc(Cl)ccc1)([O]=C(O2)c1cc(Cl)ccc1)([OH2])[n]1cc(ccc1)C(N(CC)CC)=O
Title of publication	<i>catena</i>-Poly[[aquabis(3-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]-μ-<i>N</i>,<i>N</i>-diethylnicotinamide-κ^2^<i>N</i>^1^:<i>O</i>]
Authors of publication	Bozkurt, Nihat; Tunç, Tuncay; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	8
Pages of publication	m466 - m467
a	25.1809 ± 0.0005 Å
b	7.0161 ± 0.0003 Å
c	30.6755 ± 0.0006 Å
α	90°
β	106.203 ± 0.003°
γ	90°
Cell volume	5204.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.351
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
181306 (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 2/23/84.	2238456.cif 2238456.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2238456.cif 2238456.hkl
89416	2013-10-25	cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr.	2238456.cif 2238456.hkl
89414	2013-10-24	cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures.	2238456.cif 2238456.hkl
88319	2013-09-04	cif/ Adding structures of 2238456 via cif-deposit CGI script.	2238456.cif