Crystallography Open Database

Information card for entry 2227762

Preview

Structure parameters

Chemical name	[μ-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)butane- 1,4-diamine]bis[diacetatocadmium(II)] nonahydrate
Formula	C36 H62 Cd2 N6 O17
Calculated formula	C36 H62 Cd2 N6 O17
SMILES	C1[N]2(Cc3cccc[n]3[Cd]32([n]2ccccc12)([O]=C(O3)C)OC(=O)C)CCCC[N]12Cc3cccc[n]3[Cd]32([n]2c(C1)cccc2)([O]=C(O3)C)OC(=O)C.O.O.O.O.O.O.O.O.O
Title of publication	[μ-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)butane-1,4-diamine]bis[diacetatocadmium(II)] nonahydrate
Authors of publication	Bartholomä, Mark; Cheung, Hoi; Zubieta, Jon
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	10
Pages of publication	m1195 - m1196
a	15.968 ± 0.0017 Å
b	11.432 ± 0.0012 Å
c	26.451 ± 0.003 Å
α	90°
β	100.127 ± 0.002°
γ	90°
Cell volume	4753.3 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
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	0.0469
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.197
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
181198 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/77.	2227762.cif 2227762.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2227762.cif 2227762.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227762.cif 2227762.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.	2227762.cif 2227762.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227762.cif 2227762.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227762.cif 2227762.hkl
4799	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2227762 via cif-deposit CGI script.	2227762.cif