Crystallography Open Database

Information card for entry 2227158

Preview

Coordinates	2227158.cif
Structure factors	2227158.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[diaquacadmium(II)]-bis[μ-3,5- bis(isonicotinamido)benzoato]] tetrahydrate]
Formula	C38 H38 Cd N8 O14
Calculated formula	C38 H38 Cd N8 O14
SMILES	[Cd]1(OC(=O)c2cc(cc(c2)NC(=O)c2cc[n](cc2)[Cd](OC(=O)c2cc(cc(c2)NC(=O)c2cc[n]1cc2)NC(=O)c1ccncc1)([OH2])[OH2])NC(=O)c1ccncc1)([OH2])(OC(=O)c1cc(cc(c1)NC(=O)c1ccncc1)NC(=O)c1ccncc1)([n]1ccc(cc1)C(=O)Nc1cc(C(=O)[O-])cc(c1)NC(=O)c1ccncc1)[OH2].O.O.O.O.O.O.O.O
Title of publication	<i>catena</i>-Poly[[[diaquacadmium(II)]-bis[μ-3,5-bis(isonicotinamido)benzoato]] tetrahydrate]
Authors of publication	Chen, Man-Sheng; Deng, Yi-Fang; Zhang, Chun-Hua; Kuang, Dai-Zhi
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	10
Pages of publication	m1253 - m1254
a	17.584 ± 0.003 Å
b	10.8568 ± 0.0019 Å
c	21.891 ± 0.004 Å
α	90°
β	103.801 ± 0.002°
γ	90°
Cell volume	4058.5 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0552
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
181192 (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 2/22/71.	2227158.cif 2227158.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.	2227158.cif 2227158.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227158.cif 2227158.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.	2227158.cif 2227158.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227158.cif 2227158.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227158.cif 2227158.hkl
4195	2010-12-17	../uploads/cif-deposit/cod/cif Adding structures of 2227158 via cif-deposit CGI script.	2227158.cif