Crystallography Open Database

Information card for entry 2232866

Preview

Coordinates	2232866.cif
Structure factors	2232866.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>-bis{(acetato- κ^2^<i>O</i>,<i>O</i>')bis[3-(1<i>H</i>-imidazol-1-yl- κ<i>N</i>^3^)-1-phenylpropan-1-one]cadmium} tetrahydrate
Formula	C56 H68 Cd2 N8 O16
Calculated formula	C56 H68 Cd2 N8 O16
SMILES	O1C(=[O][Cd]21([O](C(=O)C)[Cd]1([n]3ccn(CCC(=O)c4ccccc4)c3)([n]3ccn(c3)CCC(=O)c3ccccc3)([O]=C(O1)C)[O]2C(=O)C)([n]1ccn(CCC(=O)c2ccccc2)c1)[n]1ccn(c1)CCC(=O)c1ccccc1)C.O.O.O.O
Title of publication	Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>-bis{(acetato-κ^2^<i>O</i>,<i>O</i>')bis[3-(1<i>H</i>-imidazol-1-yl-κ<i>N</i>^3^)-1-phenylpropan-1-one]cadmium} tetrahydrate
Authors of publication	Guo, Jian-Hua
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	12
Pages of publication	m1884
a	18.818 ± 0.003 Å
b	10.649 ± 0.0017 Å
c	15.864 ± 0.003 Å
α	90°
β	112.036 ± 0.002°
γ	90°
Cell volume	2946.8 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0621
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
181250 (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 2/23/28.	2232866.cif 2232866.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.	2232866.cif 2232866.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232866.cif 2232866.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.	2232866.cif 2232866.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2232866.cif 2232866.hkl
31747	2012-01-02	../uploads/cif-deposit/cod/cif Adding structures of 2232866 via cif-deposit CGI script.	2232866.cif