Crystallography Open Database

Information card for entry 2238129

Preview

Coordinates	2238129.cif
Structure factors	2238129.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	Di-μ-nicotinamide-κ^2^<i>N</i>^1^:<i>O</i>;κ^2^<i>O</i>:<i>N</i>^1^-bis[aquabis(3-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]
Formula	C40 H32 Cd2 Cl4 N4 O12
Calculated formula	C40 H32 Cd2 Cl4 N4 O12
SMILES	C1(c2cc(ccc2)Cl)=[O][Cd]23([n]4cc(ccc4)C(N)=[O][Cd]45([n]6cc(ccc6)C(N)=[O]3)([O]=C(c3cc(ccc3)Cl)O4)([O]=C(O5)c3cc(ccc3)Cl)[OH2])(O1)([O]=C(O2)c1cc(ccc1)Cl)[OH2]
Title of publication	Di-μ-nicotinamide-κ^2^<i>N</i>^1^:<i>O</i>;κ^2^<i>O</i>:<i>N</i>^1^-bis[aquabis(3-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]
Authors of publication	Bozkurt, Nihat; Dilek, Nefise; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	7
Pages of publication	m389 - m390
a	7.5835 ± 0.0002 Å
b	12.3652 ± 0.0003 Å
c	12.4893 ± 0.0003 Å
α	66.878 ± 0.002°
β	78.678 ± 0.003°
γ	83.222 ± 0.003°
Cell volume	1055.01 ± 0.05 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	0.0208
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0515
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238129.cif 2238129.hkl
181303	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 2/23/81.	2238129.cif 2238129.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.	2238129.cif 2238129.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.	2238129.cif 2238129.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2238129.cif 2238129.hkl
87369	2013-08-27	cif/ Adding structures of 2238129 via cif-deposit CGI script.	2238129.cif